Manuel Yáñez

Summary

Country: Spain

Publications

  1. ncbi 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. ncbi 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
  3. ncbi 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
  4. ncbi 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
  5. ncbi 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. ncbi 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

Collaborators

Detail Information

Publications43

  1. ncbi 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. ncbi 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. ..
  3. ncbi 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. ..
  4. ncbi 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
    ....
  5. ncbi 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...
  6. 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
  7. 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(+)...
  8. 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...
  9. 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...
  10. ncbi 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(+)...
  11. 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
    ....
  12. 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
    ....
  13. 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...
  14. ncbi 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...
  15. ncbi 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...
  16. 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...
  17. ncbi 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...
  18. ncbi 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...
  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. ncbi 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
    ....
  21. 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
    ....
  22. 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...
  23. 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...
  24. 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
    ....
  25. 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...
  26. 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
    ....
  27. 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...
  28. 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...
  29. 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...
  30. 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
    ....
  31. 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...
  32. 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
    ....
  33. 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
    ....
  34. ncbi 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...
  35. 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...
  36. 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...
  37. 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...
  38. 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
    ....
  39. ncbi 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. ..
  40. ncbi 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. ..
  41. 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...
  42. 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...
  43. 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
    ....