Theoretical treatment of electrophilic reactivity in nitroxides and ketyl radicals through ab-initio molecular electrostatic potentials

1975 ◽  
Vol 79 (22) ◽  
pp. 2440-2443 ◽  
Author(s):  
Y. Ellinger ◽  
R. Subra ◽  
G. Berthier ◽  
J. Tomasi
Keyword(s):  
Ab Initio ◽  
Electrostatic Potentials ◽  
Theoretical Treatment ◽  
Molecular Electrostatic Potentials ◽  
Electrophilic Reactivity

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.

Ab Initio Study on the Conformation and Molecular Electrostatic Potentials of the Acetylcholine

1996 ◽  
Vol 12 (06) ◽  
pp. 518-522
Author(s):  
Wang Yi-Bo ◽  
◽  
Shi Hong-Yun
Keyword(s):  
Ab Initio ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Molecular electrostatic potentials: Comparison of ab initio and CNDO results

1972 ◽  
Vol 25 (1) ◽  
pp. 83-88 ◽  
Author(s):  
C. Giessner-Prettre ◽  
A. Pullman
Keyword(s):  
Ab Initio ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

scholarly journals Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4)

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1042 ◽  
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Boron Atom ◽  
Electrostatic Potentials ◽  
Binding Energies ◽  
The Other ◽  
Ab Initio Methods ◽  
Molecular Electrostatic Potentials ◽  
Optimized Geometries

In this work, we study the interactions between adamantane-like structures B4X6 with X = {CH2, NH, O ; SiH2, PH, S} and dihydrogen molecules above the Boron atom, with ab initio methods based on perturbation theory (MP2/aug-cc-pVDZ). Molecular electrostatic potentials (MESP) for optimized B4X6 systems, optimized geometries, and binding energies are reported for all B4X6:nH2 (n = 1–4) complexes. All B4X6:nH2 (n = 1–4) complexes show attractive patterns, with B4O6:nH2 systems showing remarkable behavior with larger binding energies and smaller B···H2 distances as compared to the other structures with different X.

Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials

1994 ◽  
Vol 15 (1) ◽  
pp. 12-22 ◽  
Author(s):  
C. Alhambra ◽  
F. J. Luque ◽  
Modesto Orozco
Keyword(s):  
Ab Initio ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials
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