Research Topics
| Peter PolitzerSummaryAffiliation: University of New Orleans Country: USA Publications
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Publications
An overview of halogen bondingPeter Politzer
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 13:305-11. 2007..Some computed XB interaction energies are presented and discussed. Mention is also made of the importance of halogen bonding in biological systems and processes, and in crystal engineering...
Sigma-hole bonding between like atoms; a fallacy of atomic chargesPeter Politzer
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 14:659-65. 2008..Several examples are presented and discussed. Such "like-like" interactions could not be understood in terms of atomic charges assigned by any of the usual procedures, which view a bonded atom as being entirely positive or negative...- Molecular surface electrostatic potentials and anesthetic activityGavin Trogdon
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 13:313-8. 2007..It has indeed been recognized for some time that the most active polyhalogenated alkanes and ethers contain hydrogens usually in combination with chlorines and/or bromines... - Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysisJane S Murray
Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, USA
J Chem Phys 132:154308. 2010..Thirty nine single bonds were analyzed at the B3PW91/6-31++G(3d,2p) level. Both adiabatic and vertical stretching were considered; those bonds for which these give essentially the same results are labeled "pseudodiatomic.".. - Halogen bonding: an interim discussionPeter Politzer
Department of Chemistry, University of New Orleans, LA 70148, USA
Chemphyschem 14:278-94. 2013.... - Average local ionization energy: A reviewPeter Politzer
CleveTheoComp, 1951 W 26th Street, Suite 409, Cleveland, OH 44113, USA
J Mol Model 16:1731-42. 2010..All of these aspects of I(r) are discussed... - Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubesPeter Politzer
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 11:1-7. 2005..When the C(2x)B(x)N(x) tubes are open, with hydrogens at the ends, the surface potentials are dominated by the B+-H- and N(-)-H+ linkages... - An unusual feature of end-substituted model carbon (6,0) nanotubesPeter Politzer
Department of Chemistry, University of New Orleans, New Orleans, LA, 70148, USA
J Mol Model 11:258-64. 2005..The nitro group is at the right end of the tube, the amino group at the left. In eV: purple is less than 14, blue is between 14 and 15, green is between 15 and 16.5, yellow is between 16.5 and 17.5, and red is more than 17.5... - Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodineKevin E Riley
Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, USA
J Mol Model 17:3309-18. 2011..It is also shown that aromatic fluorine substitutions affect the optimal geometries of the halogen-bonded complexes, often as the result of secondary interactions... - Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holesJane S Murray
CleveTheoComp LLC, 1951 W 26th Street, Cleveland, OH 44113, USA
J Mol Model 17:2151-7. 2011..These two factors work in synergy and attest to the electrostatically-driven nature of the Si---N intramolecular interactions, highlighting their tunability... - Blue shifts vs red shifts in sigma-hole bondingJane S Murray
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 14:699-704. 2008..These models invoke the derivatives of the permanent and the induced dipole moments of the donor molecule... - Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donorsPeter Politzer
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 13:643-50. 2007..The B3PW91/6-311G(3df,2p) and MP2/6-311++G(3df,2p) procedures were used. We show how the computed electrostatic potentials (B3PW91/6-31G**) can provide guidance in selecting appropriate halide/base pairs... - Expansion of the sigma-hole conceptJane S Murray
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 15:723-9. 2009..2) It is possible for the bonding orbital to be doubly-occupied and forming a coordinate covalent bond... - Sigma-hole bonding: molecules containing group VI atomsJane S Murray
Department of Chemistry, Cleveland State University, Cleveland, OH 44115, USA
J Mol Model 13:1033-8. 2007..We demonstrate computationally that the sigma-hole concept and the outer regions of positive electrostatic potential account for the existence, directionalities and strengths of the observed noncovalent interactions... - Σ-holes, π-holes and electrostatically-driven interactionsJane S Murray
CleveTheoComp, 1951 W, 59th Street Suite 409, Cleveland, OH 44113, USA
J Mol Model 18:541-8. 2012..While the electrostatic interaction is a major driving force in π-hole bonding, a gradation is found from weakly noncovalent to considerably stronger with possible indications of some degree of coordinate covalency... - Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constantJane S Murray
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
J Mol Model 15:701-6. 2009..Hartree-Fock wave function stability assessments suggest that, for the single-bonded singlet molecules, the onset of electron unpairing in dissociation comes in the neighborhood of the F(R) minimum... - Intra- and intermolecular electrostatic interactions and their significance for the structure, acidity, and tautomerization behavior of trinitromethaneJane S Murray
Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, USA
J Chem Phys 130:104304. 2009..The structural features mentioned and the anomalous acidity can be attributed to intra- and/or intermolecular electrostatic interactions. Decomposition via C-NO(2) bond scission may occur before aci tautomerization can take place... - Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?Timothy Clark
Computer Chemie Centrum, Friedrich Alexander Universitat Erlangen Nurnberg, Nagelsbachstrasse 25, 91052, Erlangen, Germany
J Mol Model 14:689-97. 2008..In terms of these features the striking properties of dimethyl sulfoxide and dimethyl sulfone, their large dipole moments and dielectric constants, their high boiling points and why they are such good solvents, can readily be understood... - Halogen bonding: the sigma-hole. Proceedings of "Modeling interactions in biomolecules II", Prague, September 5th-9th, 2005Timothy Clark
Computer Chemie Centrum, Friedrich Alexander Universitat Erlangen Nurnberg, Nägelsbachstr 25, 91052, Erlangen, Germany
J Mol Model 13:291-6. 2007..Thus a sigma-hole is observed for the Cl in CF(3)Cl, but not in CH(3)Cl... - Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibitionTore Brinck
Department of Physical Chemistry, Royal Institute of Technology, 100 44, Stockholm, Sweden
J Mol Model 9:77-83. 2003..This initial exploratory study shows that segmental analysis can provide insight into the nature of the process being investigated, as well as possibly enhancing the predictive capability...