Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential

Alex Borgoo; David J. Tozer; Paul Geerlings; Frank De Proft

doi:10.1039/b820114e

Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential

Physical Chemistry Chemical Physics ◽

10.1039/b820114e ◽

2009 ◽

Vol 11 (16) ◽

pp. 2862 ◽

Cited By ~ 21

Author(s):

Alex Borgoo ◽

David J. Tozer ◽

Paul Geerlings ◽

Frank De Proft

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Fukui Function ◽

Confinement Effects ◽

Excitation Energies

Two-reactant Fukui function and molecular electrostatic potential analysis of the methyl acrylate binding mode in the complexes with the Ni- and Pd-diimine catalysts

Chemical Physics Letters ◽

10.1016/j.cplett.2004.01.075 ◽

2004 ◽

Vol 386 (4-6) ◽

pp. 346-350 ◽

Cited By ~ 8

Author(s):

Artur Michalak

Keyword(s):

Electrostatic Potential ◽

Methyl Acrylate ◽

Molecular Electrostatic Potential ◽

Binding Mode ◽

Fukui Function ◽

Potential Analysis

Similarity of molecular electrostatic potential distributions in a series of HMG-CoA reductase inhibitors. Preliminary results

Journal de Chimie Physique ◽

10.1051/jcp/1991882639 ◽

1991 ◽

Vol 88 ◽

pp. 2639-2644 ◽

Cited By ~ 1

Author(s):

U Cosentino ◽

G Moro ◽

D Pitea

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Hmg Coa Reductase ◽

Preliminary Results ◽

Reductase Inhibitors ◽

Hmg Coa Reductase Inhibitors ◽

Coa Reductase

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

New Journal of Chemistry ◽

10.1039/d0nj05362g ◽

2021 ◽

Author(s):

Thufail M. Ismail ◽

Neetha Mohan ◽

P. K. Sajith

Keyword(s):

Hydrogen Bonding ◽

Interaction Energy ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Theoretical Study ◽

Nitroxide Radicals ◽

Hydrogen Bonding Interactions ◽

Bonded Complexes ◽

Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Analysis of the structural, spectroscopic, and molecular electrostatic potential (MESP) of (amino)carbonothionyl (nitro)benzamide derivatives

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2021.1920589 ◽

2021 ◽

pp. 1-12

Author(s):

Omotola M. Fayomi ◽

Adebayo A. Adeniyi ◽

R. Sha’Ato

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Benzamide Derivatives

A quantum chemical study of the dimerization of indanedionyl radicals by the indo and molecular electrostatic potential methods

Bulletin of the Academy of Sciences of the USSR Division of Chemical Science ◽

10.1007/bf00947725 ◽

1985 ◽

Vol 34 (3) ◽

pp. 571-575

Author(s):

V. B. Luzhkov ◽

V. I. Nikulin ◽

L. M. Pisarenko ◽

G. N. Bogdanov

Keyword(s):

Electrostatic Potential ◽

Quantum Chemical ◽

Molecular Electrostatic Potential ◽

Quantum Chemical Study ◽

Chemical Study ◽

Potential Methods

Molecular electrostatic potential of D1 and D2 dopamine agonists

Journal of Medicinal Chemistry ◽

10.1021/jm00027a028 ◽

1994 ◽

Vol 37 (1) ◽

pp. 210-213 ◽

Cited By ~ 13

Author(s):

Ibon Alkorta ◽

Hugo O. Villar

Keyword(s):

Electrostatic Potential ◽

Dopamine Agonists ◽

Molecular Electrostatic Potential

Correlations between the solvent hydrogen bond acceptor parameter .beta. and the calculated molecular electrostatic potential

The Journal of Organic Chemistry ◽

10.1021/jo00011a060 ◽

1991 ◽

Vol 56 (11) ◽

pp. 3734-3737 ◽

Cited By ~ 81

Author(s):

Jane S. Murray ◽

Shoba Ranganathan ◽

Peter Politzer

Keyword(s):

Hydrogen Bond ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Hydrogen Bond Acceptor

Study of Hydration Inhibitors on Aluminum Oxide Using Tunneling Spectroscopy and Molecular Electrostatic Potential Calculations

Journal of The Electrochemical Society ◽

10.1149/1.2113956 ◽

1985 ◽

Vol 132 (4) ◽

pp. 773-780 ◽

Cited By ~ 5

Author(s):

H. W. White ◽

C. D. Crowder ◽

G. P. Alldredge

Keyword(s):

Aluminum Oxide ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Tunneling Spectroscopy

Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.540161206 ◽

1995 ◽

Vol 16 (12) ◽

pp. 1483-1506 ◽

Cited By ~ 64

Author(s):

Alain St.-Amant ◽

Wendy D. Cornell ◽

Peter A. Kollman ◽

Thomas A. Halgren

Keyword(s):

Density Functional Theory ◽

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Organic Molecules ◽

Dipole Moments ◽

Functional Theory ◽

Small Organic Molecules ◽

Conformational Energies

Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides, and proteins by empirical functions

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199605)17:7<790::aid-jcc4>3.0.co;2-n ◽

1996 ◽

Vol 17 (7) ◽

pp. 790-805 ◽

Cited By ~ 2

Author(s):

Hideo Nakajima ◽

Ohgi Takahashi ◽

Osamu Kikuchi

Keyword(s):

Amino Acids ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Rapid Evaluation ◽

Molecular Electrostatic Potential Maps