The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials:  DFT and MP2 Computational Studies

2002 ◽  
Vol 106 (1) ◽  
pp. 157-164 ◽  
Author(s):  
Tong Liu ◽  
Jiande Gu ◽  
Xiao-Jian Tan ◽  
Wei-Liang Zhu ◽  
Xiao-Min Luo ◽  
...  
Keyword(s):  
Electrostatic Potentials ◽  
Computational Studies ◽  
Molecular Electrostatic Potentials ◽  
Binding Models ◽  
The Relationship

Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems

1993 ◽  
Vol 71 (8) ◽  
pp. 1123-1127 ◽  
Author(s):  
Peter Politzer ◽  
M. Edward Grice ◽  
Jane S. Murray ◽  
Jorge M. Seminario
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Electrostatic Potentials ◽  
Electron Delocalization ◽  
Isodesmic Reaction ◽  
Computational Studies ◽  
Electron Systems ◽  
Molecular Electrostatic Potentials ◽  
Lone Pairs

Ab initio computational studies have been carried out for three molecules that are commonly classed as antiaromatic: cyclobutadiene (1), 1,3-diazacyclobutadiene (7), and 1,4-dihydropyrazine (6). Their dinitro and diamino derivatives were also investigated. Stabilizing or destabilizing energetic effects were quantified by means of the isodesmic reaction procedure at the MP2/6-31G*//HF/3-21G level, and calculated molecular electrostatic potentials (HF/STO-5G//HF/3-21G) were used as a probe of electron delocalization. Our results do not show extensive delocalization in the π systems of any one of the three parent molecules. The destabilization found for 1 and 7 is attributed primarily to strain and to repulsion between the localized π electrons in the C=C and C=N bonds, respectively. However, 6 is significantly stabilized, presumably due to limited delocalization of the nitrogen lone pairs. NH2 groups are highly stabilizing, apparently because of lone pair delocalization. NO2 is neither uniformly stabilizing nor destabilizing.

Study of the molecular electrostatic potentials of zeolites: the acidity in offretite

1988 ◽  
Vol 92 (15) ◽  
pp. 4456-4461 ◽  
Author(s):  
A. Goursot ◽  
F. Fajula ◽  
C. Daul ◽  
J. Weber
Keyword(s):  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Comment on “Computing molecular electrostatic potentials with the PRISM algorithm”

1994 ◽  
Vol 218 (5-6) ◽  
pp. 593-594 ◽  
Author(s):  
Shridhar R. Gadre ◽  
Rajendra N. Shirsat
Keyword(s):  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of N-(pyridin-2-yl)amides

2021 ◽  
Author(s):  
Amila M. Abeysekera ◽  
Boris B. Averkiev ◽  
Pierre Le Magueres ◽  
Christer B. Aakeröy
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Halogen Bond ◽  
Electrostatic Potentials ◽  
Halogen Bonds ◽  
Molecular Electrostatic Potentials

The roles played by halogen bonds and hydrogen bonds in the crystal structures of N-(pyridin-2-yl)amides were evaluated and rationalised in the context of calculated molecular electrostatic potentials.

The molecular electrostatic potentials for the nucleic acid bases: Adenine, thymine, and cytosine

1972 ◽  
Vol 24 (1) ◽  
pp. 51-60 ◽  
Author(s):  
R. Bonaccorsi ◽  
A. Pullman ◽  
E. Scrocco ◽  
J. Tomasi
Keyword(s):  
Nucleic Acid ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials ◽  
Nucleic Acid Bases ◽  
Adenine Thymine

Molecular Electrostatic Potentials

2003 ◽  
Author(s):  
Jane Murray ◽  
Peter Politzer
Keyword(s):  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Representation of Molecular Electrostatic Potentials by Topological Feature Maps

1994 ◽  
Vol 116 (11) ◽  
pp. 4608-4620 ◽  
Author(s):  
Johann Gasteiger ◽  
Xinzhi Li ◽  
Christine Rudolph ◽  
Jens Sadowski ◽  
Jure Zupan
Keyword(s):  
Electrostatic Potentials ◽  
Topological Feature ◽  
Molecular Electrostatic Potentials ◽  
Feature Maps
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