Manuel Yáñez

Summary

Country: Spain

Publications

  1. doi request reprint Stability and iron coordination in DNA adducts of Anthracycline based anti-cancer drugs
    Ane Eizaguirre
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Cantoblanco, Campus de Excelencia UAM CSIC, 28049 Madrid, Spain
    Phys Chem Chem Phys 14:12505-14. 2012
  2. doi request reprint On the existence of intramolecular one-electron Be-Be bonds
    Oriana Brea
    Departamento de Quimica, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Módulo 13, Cantoblanco, 28049 Madrid, Spain
    Chem Commun (Camb) 52:9656-9. 2016
  3. doi request reprint Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Brønsted acids
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Dalton Trans 44:1193-202. 2015
  4. doi request reprint On the existence and characteristics of π-beryllium bonds
    Estefanía Fernández Villanueva
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Phys Chem Chem Phys 16:17531-6. 2014
  5. doi request reprint A RRKM study and a DFT assessment on gas-phase fragmentation of formamide-M(2+) (M = Ca, Sr)
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13 Universidad Autónoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, E 28049 Madrid, Spain
    Phys Chem Chem Phys 16:14813-25. 2014
  6. doi request reprint Can conventional bases and unsaturated hydrocarbons be converted into gas-phase superacids that are stronger than most of the known oxyacids? The role of beryllium bonds
    Manuel Yáñez
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Chemistry 19:11637-43. 2013
  7. doi request reprint Electron capture activation of the disulfide bond. The role of the asymmetry and electronegativity
    José A Gámez
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid, Cantoblanco, ES 28049 Madrid, Spain
    Phys Chem Chem Phys 12:1042-50. 2010
  8. ncbi request reprint Gas-phase reactivity of uracil, 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil towards the Cu+ cation: a DFT study
    Al Mokhtar Lamsabhi
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 4:1011-6. 2003
  9. doi request reprint The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes
    Cristina Trujillo
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Phys Chem Chem Phys 10:3229-35. 2008
  10. ncbi request reprint Association of Cu2+ with uracil and its thio derivatives: a theoretical study
    Al Mokhtar Lamsabhi
    Departamento de Quimica C 9, Facultad de Ciencias Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 5:1871-8. 2004

Collaborators

Detail Information

Publications58

  1. doi request reprint Stability and iron coordination in DNA adducts of Anthracycline based anti-cancer drugs
    Ane Eizaguirre
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Cantoblanco, Campus de Excelencia UAM CSIC, 28049 Madrid, Spain
    Phys Chem Chem Phys 14:12505-14. 2012
    ..This may in turn result in higher hydroxyl radical production, thus explaining the increased cardiotoxicity noted for Doxorubicin...
  2. doi request reprint On the existence of intramolecular one-electron Be-Be bonds
    Oriana Brea
    Departamento de Quimica, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Módulo 13, Cantoblanco, 28049 Madrid, Spain
    Chem Commun (Camb) 52:9656-9. 2016
    ....
  3. doi request reprint Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Brønsted acids
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Dalton Trans 44:1193-202. 2015
    ..The most important finding, however, is that P, As, and Sb ethynyl complexes with BeH2 do not behave as P, As, or Sb Brønsted acids, but unexpectedly as Be acids. ..
  4. doi request reprint On the existence and characteristics of π-beryllium bonds
    Estefanía Fernández Villanueva
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Phys Chem Chem Phys 16:17531-6. 2014
    ..B3LYP underestimates some interactions, whereas M06-2X overestimates all of them. MP2 also yields good agreement with the CCSD(T) method...
  5. doi request reprint A RRKM study and a DFT assessment on gas-phase fragmentation of formamide-M(2+) (M = Ca, Sr)
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13 Universidad Autónoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, E 28049 Madrid, Spain
    Phys Chem Chem Phys 16:14813-25. 2014
    ..Overall, we suggest using G96LYP as the best performing functional with a small basis set for both systems. ..
  6. doi request reprint Can conventional bases and unsaturated hydrocarbons be converted into gas-phase superacids that are stronger than most of the known oxyacids? The role of beryllium bonds
    Manuel Yáñez
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Chemistry 19:11637-43. 2013
    ....
  7. doi request reprint Electron capture activation of the disulfide bond. The role of the asymmetry and electronegativity
    José A Gámez
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid, Cantoblanco, ES 28049 Madrid, Spain
    Phys Chem Chem Phys 12:1042-50. 2010
    ..Our results also show that S-S activation yields a system with a unique anion, whereas when the S-X activation is significant, two stable anionic species, stretched and bent, are formed...
  8. ncbi request reprint Gas-phase reactivity of uracil, 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil towards the Cu+ cation: a DFT study
    Al Mokhtar Lamsabhi
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 4:1011-6. 2003
  9. doi request reprint The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes
    Cristina Trujillo
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Phys Chem Chem Phys 10:3229-35. 2008
    ..Hence, both [urea-Cu](2+) and [thiourea-Cu](2+) complexes can be viewed as the interaction between urea(+*) or thiourea(+*) radical cations and Cu(+)...
  10. ncbi request reprint Association of Cu2+ with uracil and its thio derivatives: a theoretical study
    Al Mokhtar Lamsabhi
    Departamento de Quimica C 9, Facultad de Ciencias Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 5:1871-8. 2004
    ..regardless of the reference acid (H+, Cu+, Cu2+) the basicity trend is 2,4-dithiouracil > 4-thiouracil > 2-thiouracil > uracil...
  11. ncbi request reprint Gas-phase deprotonation of uracil-Cu2+ and thiouracil-Cu2+ complexes
    Al Mokhtar Lamsabhi
    Departamento de Quimica C 9, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    J Phys Chem A 110:1943-50. 2006
    ..In all complexes, the bonding of Cu both to nitrogen and sulfur and to nitrogen and oxygen has a significantly large covalent character...
  12. doi request reprint Ni+ reactions with aminoacrylonitrile, a species of potential astrochemical relevance
    Al Mokhtar Lamsabhi
    Departamento de Quimica C 9, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    J Phys Chem A 112:10509-15. 2008
    ..The loss of NH3 is associated with the formation of a complex between cyanoacetylene, HCCCN, which is very abundant in the interstellar media, and Ni(+)...
  13. doi request reprint On the stability of [(uracil)2-Cu]2+ complexes in the gas phase. Different pathways for the formation of [(uracil-H)(uracil)-Cu]+ monocations
    Oriana Brea
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Campus de Excelencia UAM CSIC, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Org Biomol Chem 11:3862-70. 2013
    ....
  14. ncbi request reprint An experimental and theoretical investigation of gas-phase reactions of Ca2+ with glycine
    Inés Corral
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemistry 12:6787-96. 2006
    ....
  15. ncbi request reprint Resonance-assisted intramolecular chalcogen-chalcogen interactions?
    Pablo Sanz
    Departamento de Quimica C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemistry 9:4548-55. 2003
    ..The chalcogen-chalcogen interactions will be also large, due to the enhancement of the X-->Y dative bond, if the molecular environment forces the interacting atoms X and Y to be close each other...
  16. doi request reprint Unimolecular reactivity of the [urea-Sr]2+ complex, a metastable dication in the gas phase: an experimental and theoretical perspective
    Ane Eizaguirre
    Departamento de Quimica, Módulo 13, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco 28049, Madrid, Spain
    J Phys Chem B 117:2088-95. 2013
    ..Quite importantly, the observed eliminations of NH(3) or HNCO lead to the formation of new doubly charged species, which turn out to be thermodynamically stable...
  17. doi request reprint Modelling peptide-metal dication interactions: formamide-Ca2+ reactions in the gas phase
    Ane Eizaguirre
    Departamento de Quimica, Módulo 13, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain
    Org Biomol Chem 10:7552-61. 2012
    ..Conversely, the other isomer of formamide, amino(hydroxyl)carbene, does not play any significant role in the unimolecular reactivity of the doubly charged molecular cation...
  18. doi request reprint Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2
    M Merced Montero-Campillo
    Departamento de Quimica, Facultad de Ciencias, Universidad Autonoma de Madrid, Módulo 13, Campus de Excelencia UAM CSIC, Cantoblanco, Madrid, 28049, Spain
    J Mol Model 19:2759-66. 2013
    ..Accordingly the intrinsic properties of squaric acid become perturbed, as reflected in its ability to self-associate...
  19. ncbi request reprint Ni(+) reactions with aminoacetonitrile, a potential prebiological precursor of glycine
    Al Mokhtar Lamsabhi
    Departamento de Quimica C 9, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    J Mass Spectrom 43:317-26. 2008
    ..The estimated bond dissociation energy of aminoacetonitrile-Ni(+) complexes (291 kJ mol(-1)) is larger than those measured for other nitrogen bases such as pyridine or pyrimidine and only slightly smaller than that of adenine...
  20. doi request reprint Why are selenouracils as basic as but stronger acids than uracil in the gas phase?
    Cristina Trujillo
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 9:1715-20. 2008
    ..Two factors are responsible for this stabilization: a significant aromatization of the ring upon deprotonation and a better dispersion of the excess electron density when the system contains third-row atoms...
  21. doi request reprint Strong dissimilarities between the gas-phase acidities of saturated and alpha,beta-unsaturated boranes and the corresponding alanes and gallanes
    José A Gámez
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemistry 14:2201-8. 2008
    ....
  22. doi request reprint Selenourea-Ca2+ reactions in gas phase. Similarities and dissimilarities with urea and thiourea
    Cristina Trujillo
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    J Phys Chem B 112:5479-86. 2008
    ..Finally, while in urea the loss of NH(3) competes with the formation of NH(4+), for selenourea the latter process is clearly dominant...
  23. doi request reprint Interaction of Ca2+ with uracil and its thio derivatives in the gas phase
    Cristina Trujillo
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    Org Biomol Chem 6:3695-702. 2008
    ....
  24. ncbi request reprint Periodic trends in bond dissociation energies. A theoretical study
    Otilia Mó
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, E 28049 Madrid, Spain
    J Phys Chem A 109:4359-65. 2005
    ..The trends in bond lengths and charge densities at the bond critical points are in line with the aforementioned behavior...
  25. doi request reprint The mechanism of double proton transfer in dimers of uracil and 2-thiouracil--the reaction force perspective
    Al Mokhtar Lamsabhi
    Departamento de Quimica C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    J Comput Chem 30:389-98. 2009
    ..Actually, the change in the nature of the hydrogen bonds connecting the two monomers along the reaction coordinate may favor or disfavor the double-proton transfer...
  26. doi request reprint Modeling the interactions between peptide functions and Sr2+: formamide-Sr2+ reactions in the gas phase
    Ane Eizaguirre
    Departamento de Quimica, Módulo 13, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain
    Phys Chem Chem Phys 13:18409-17. 2011
    ....
  27. doi request reprint Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges
    Otilia Mó
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Cantoblanco, Madrid, 28049, Spain
    J Comput Chem 34:2537-47. 2013
    ..The activation strain model provides interesting insight into these processes, showing that in most cases the activation barriers are the consequence of subtle differences in the strain or in the interaction energies...
  28. doi request reprint The effects of C by N replacement on the hydrogen bonding of malonaldehyde: N-formylformimidic acid, N-(hydroxymethyl)formamide and related compounds
    Pablo Sanz
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid, Cantoblanco, 28049, Madrid, Spain
    Phys Chem Chem Phys 11:762-9. 2009
    ....
  29. doi request reprint Enhanced acidity of cyclopenta-2,4-dienylborane and its Al and Ga analogues. The role of aromatization
    Marcela Hurtado
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Phys Chem Chem Phys 11:8759-66. 2009
    ..Cyclopenta-2,4-dienylborane and its Al and Ga analogues behave as highly fluxional systems...
  30. doi request reprint Effect of Sr2+ association on the tautomerization processes of uracil and its dithio- and diseleno-derivatives
    Ane Eizaguirre
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Cantoblanco, Campus de Excelencia UAM CSIC, 28049 Madrid, Spain
    Org Biomol Chem 9:423-31. 2011
    ..Consequently, when associated with Sr(2+), all tautomers are energetically accessible and should all be observed in the gas phase...
  31. doi request reprint Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?
    Al Mokhtar Lamsabhi
    Facultad de Ciencias, Departamento de Química Módulo 13, Universidad Autonoma de Madrid, Madrid, Spain
    J Mol Model 18:2813-21. 2012
    ..Moreover, the action of the solvent as a third body appears to play a fundamental role in prompting relatively smooth rates...
  32. doi request reprint Exergonic and Spontaneous Production of Radicals through Beryllium Bonds
    Oriana Brea
    Universidad Autonoma de Madrid, Departamento de Quimica, Facultad de Ciencias, Módulo 13, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain
    Angew Chem Int Ed Engl 55:8736-9. 2016
    ..OH(.) , NH2 (.) ) radical upon BeX2 attachment. In those cases where R is an electronegative group, the formation of the radicals is not only exergonic, but spontaneous. ..
  33. doi request reprint Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges
    Oriana Brea
    Departamento de Quimica, Facultad de Ciencias, Universidad Autonoma de Madrid, Módulo 13, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain
    Chemistry 22:18322-18325. 2016
    ..The electron-deficient nature of the BeX substituents, which favors strong charge transfer from the anion towards the former, results in anion affinities that are among the largest ones reported for single neutral molecules...
  34. doi request reprint Asymmetry and non-adiabaticity in fragmentation of disulfide bonds upon electron capture
    José A Gámez
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 11:2530-8. 2010
    ....
  35. doi request reprint Creating σ-holes through the formation of beryllium bonds
    Oriana Brea
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid Spain, Fax 34 91 497 5238
    Chemistry 21:12676-82. 2015
    ..Significant cooperative effects between the new halogen bond and the beryllium bond reinforce the strength of both noncovalent interactions. ..
  36. doi request reprint Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective
    Al Mokhtar Lamsabhi
    Departamento de Química C 13, Universidad Autonoma de Madrid, Cantoblanco, 28049, Spain, Madrid
    J Comput Chem 36:2135-45. 2015
    ..This electronic activity is monitored along the reaction coordinate through the REF that obeys a delicate balance between the acid and basic character of the atoms involved in the hydrogen transfer...
  37. ncbi request reprint Thermochemistry, bonding, and reactivity of Ni+ and Ni2+ in the gas phase
    Otilia Mó
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Mass Spectrom Rev 26:474-516. 2007
    ..The final section of this review is devoted to an analysis of the gas-phase uni- and bimolecular reactivity of Ni(+) and Ni(2+) complexes...
  38. ncbi request reprint Are cyclopentadienylberyllium, magnesium and calcium hydrides carbon or metal acids in the gas phase?
    Marcela Hurtado
    Departamento de Quimica, C 9 Universidad Autónoma de Madrid, Campus de Excelencia UAM CSIC Cantoblanco, 28049, Madrid, Spain
    Dalton Trans 39:4593-601. 2010
    ....
  39. doi request reprint Photochemical Behavior of Beryllium Complexes with Subporphyrazines and Subphthalocyanines
    M Merced Montero-Campillo
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid Spain
    J Phys Chem A 120:4845-52. 2016
    ..The absorption in the visible region could make these candidates suitable for photochemical devices if combined with appropriate donor groups. ..
  40. doi request reprint Gas-Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents
    M Merced Montero-Campillo
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain, Fax 34 91 4975238
    Chemphyschem 17:1018-24. 2016
    ..A third, very weak, band also associated with C≡C and C≡N coupled stretches is observed for the bromine derivative, but not for the methyl one, owing to its extremely low intensity. ..
  41. ncbi request reprint Cooperativity and proton transfer in hydrogen-bonded triads
    Otilia Mó
    Departamento de Quimica C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 6:1411-8. 2005
    ....
  42. ncbi request reprint Unimolecular reactivity of strong metal-cation complexes in the gas phase: ethylenediamine-Cu(+)
    Manuel Alcamí
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemistry 10:2927-34. 2004
    ..The binding energy is quite high (84 kcal mol(-1)), but also the products of the unimolecular decomposition of Cu(+)(en) complexes are strongly bound Cu(+)-complexes...
  43. doi request reprint Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, E 28049 Madrid, Spain
    J Chem Theory Comput 12:974-82. 2016
    ..Importantly, rotational excitation may play a pivotal role on the reaction selectivity favoring nonthermodynamic products. ..
  44. doi request reprint Unimolecular fragmentation induced by low-energy collision: statistically or dynamically driven?
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13 Universidad Autónoma de Madrid, Campus de Excelencia UAM CSIC Cantoblanco, E 28049 Madrid, Spain
    J Phys Chem A 118:10882-93. 2014
    ..This multiscale approach allowed us to account for all the products observed in the CID experimental spectra of [Ca(formamide)](2+) and [Sr(formamide)](2+) doubly charged cations, as well as the differences between them. ..
  45. ncbi request reprint Unexpected acidity enhancement triggered by AlH3 association to phosphines
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    J Phys Chem A 116:6950-4. 2012
    ....
  46. doi request reprint Spontaneous H2 loss through the interaction of squaric acid derivatives and BeH2
    M Merced Montero-Campillo
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid Spain, Fax 34 91 497 5238
    Chemistry 20:5309-16. 2014
    ..This is another clear piece of evidence of the important role that closed-shell interactions play in the modulation of physicochemical properties of the Lewis acid and/or the Lewis base...
  47. doi request reprint Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds
    Otilia Mó
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain
    J Mol Model 19:4139-45. 2013
    ..Interestingly, the increase in acidity can be tuned through appropriate selection of the substituents attached to the Be atom, permitting us to modulate the electron-accepting ability of the BeXH or BeX2 molecule...
  48. doi request reprint Can an amine be a stronger acid than a carboxylic acid? The surprisingly high acidity of amine-borane complexes
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, Spain
    Chemistry 18:15699-705. 2012
    ..The dispersion of the extra electron density into the BH(3) group also contributes to the increased stability of the deprotonated species...
  49. ncbi request reprint On the origin of the enhanced acidity of chalcocyclopentadienes (cyclopentadiene chalcogenols) in the gas phase
    Marcela Hurtado
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Campus de Excelencia UAM CSIC, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 13:1167-72. 2012
    ..However, the intrinsic acidity of chalcocyclopentadienes is not dictated by aromaticity, so that, in general, the most stable deprotonated species do not coincide with the most aromatic ones...
  50. doi request reprint Is Se-Se bond cleavage the most favourable process in electron attachment to diselenides? The importance of asymmetry
    José A Gámez
    Departamento de Quimica, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Módulo 13, Cantoblanco, 28049 Madrid, Spain
    Chem Commun (Camb) 47:3939-41. 2011
    ....
  51. doi request reprint Boron-Boron One-Electron Sigma Bonds versus B-X-B Bridged Structures
    Elena Kusevska
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain
    Chemistry 22:13697-704. 2016
    ..Interestingly, when all the H atoms attached to B are substituted by phenyl groups no one-electron σ bonds B-B bonds are formed, due to the dispersion of the unpaired electron in the aromatic substituents. ..
  52. doi request reprint Ga(+) Basicity and Affinity Scales Based on High-Level Ab Initio Calculations
    Oriana Brea
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049, Madrid, Spain, Fax
    Chemphyschem 16:3206-13. 2015
    ..Quite unexpectedly, there are some dissimilarities between several Ga(+) -complexes and the corresponding Al(+) -analogues, mainly affecting the relative stability of π-complexes involving aromatic compounds. ..
  53. doi request reprint Behavior of carboxylic acids upon complexation with beryllium compounds
    Kateryna Mykolayivna-Lemishko
    Departamento de Quimica, Facultad de Ciencias, Módulo 13 Universidad Autónoma de Madrid Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    J Phys Chem A 118:5720-6. 2014
    ..This seems to be a trend for carboxylic acids on complexing BeX2 compounds. ..
  54. doi request reprint Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?
    Ana Martín-Sómer
    Departamento de Quimica, Facultad de Ciencias, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid Spain
    Chemphyschem 15:2288-94. 2014
    ..The homolytic bond dissociation energy of the BH bond of borane decreases upon complexation with both amines and phosphines. ..
  55. doi request reprint UV/Vis spectra of subporphyrazines and subphthalocyanines with aluminum and gallium: a time-dependent DFT study
    M Merced Montero-Campillo
    Departamento de Quimica, Módulo 13, Universidad Autonoma de Madrid, Campus de Excelencia UAM CSIC, Cantoblanco, 28049 Madrid, Spain
    Chemphyschem 14:915-22. 2013
    ..Looking at their absorption spectra, these systems with aluminum and gallium may also have, as in the case of boron, promising photochemical properties...
  56. ncbi request reprint A theoretical study of hydration effects on the prototropic tautomerism of selenouracils
    Cristina Trujillo
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049, Madrid, Spain
    Org Biomol Chem 5:3092-9. 2007
    ..For 2,4-diselenouracil the more favorable tautomerization, in the gas phase, corresponds to the H shift from N1 to the Se atom at C2, while solvation effects favor the transfer from N3 to the Se atom at C4...
  57. doi request reprint An insight into the mechanism of the axial ligand exchange reaction in boron subphthalocyanine macrocycles
    Julia Guilleme
    Departamento de Quimica Organica, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    J Am Chem Soc 136:14289-98. 2014
    ..Furthermore, this work sheds light on the influence of different experimental parameters on the kinetics and efficiency of the most important reaction in subphthalocyanine chemistry. ..
  58. ncbi request reprint Resonance-assisted hydrogen bonds: a critical examination. Structure and stability of the enols of beta-diketones and beta-enaminones
    Pablo Sanz
    Departamento de Quimica, C 9, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
    J Phys Chem A 111:3585-91. 2007
    ....