Molecular Electrostatic Potential as Reactivity Index in Hydrogen Bonding:  Ab Initio Molecular Orbital Study of Complexes of Nitrile and Carbonyl Compounds with Hydrogen Fluoride†

Boris Galabov; Petia Bobadova-Parvanova

doi:10.1021/jp984313g

Molecular Electrostatic Potential as Reactivity Index in Hydrogen Bonding: Ab Initio Molecular Orbital Study of Complexes of Nitrile and Carbonyl Compounds with Hydrogen Fluoride†

The Journal of Physical Chemistry A ◽

10.1021/jp984313g ◽

1999 ◽

Vol 103 (34) ◽

pp. 6793-6799 ◽

Cited By ~ 74

Author(s):

Boris Galabov ◽

Petia Bobadova-Parvanova

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Fluoride ◽

Electrostatic Potential ◽

Carbonyl Compounds ◽

Molecular Electrostatic Potential ◽

Reactivity Index ◽

Molecular Orbital Study ◽

Orbital Study

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Hydrogen bonding. Part 73. IR, NMR, and ab initio molecular orbital study of N,N-dimethyl-1-adamantamine-hydrogen fluoride, a crystalline, H2O stable compound with a three-center N–H–F bond

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00344-0 ◽

2000 ◽

Vol 522 (1-3) ◽

pp. 79-86 ◽

Cited By ~ 13

Author(s):

K.M Harmon ◽

A.C Webb

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Fluoride ◽

Stable Compound ◽

Molecular Orbital Study ◽

Orbital Study

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Hydrogen bonding. Part 81. Infrared and molecular orbital study of the hydrates of N,N-dimethyl-1-adamantamine-hydrogen fluoride

Journal of Molecular Structure ◽

10.1016/s0022-2860(02)00393-9 ◽

2002 ◽

Vol 642 (1-3) ◽

pp. 85-91 ◽

Cited By ~ 1

Author(s):

Kenneth M Harmon ◽

Eranda Nicolla ◽

Nicole M Benning

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Hydrogen Fluoride ◽

Molecular Orbital Study ◽

Orbital Study

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Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The Journal of Physical Chemistry ◽

10.1021/j150650a002 ◽

1984 ◽

Vol 88 (6) ◽

pp. 1052-1055 ◽

Cited By ~ 17

Author(s):

Hidetsugu Tanaka ◽

Kichisuke Nishimoto

Keyword(s):

Hydrogen Bonding ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bonding Systems

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Ab Initio Molecular Orbital Study of Reactivity of Active Alkyl Groups. II. Deprotonation of Some Acyclic Carbonyl Compounds with Methoxide Anion.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.39.2475 ◽

1991 ◽

Vol 39 (10) ◽

pp. 2475-2482 ◽

Cited By ~ 2

Author(s):

Tokihiro NIIYA ◽

Miho YUKAWA ◽

Hiroki MORISHITA ◽

Hirohito IKEDA ◽

Yoshinobu GOTO

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compounds ◽

Molecular Orbital Study ◽

Orbital Study ◽

Alkyl Groups ◽

Methoxide Anion

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ChemInform Abstract: AN AB INITIO MOLECULAR ORBITAL STUDY OF SUBSTITUTED CARBONYL COMPOUNDS

Chemischer Informationsdienst ◽

10.1002/chin.197514067 ◽

1975 ◽

Vol 6 (14) ◽

Author(s):

JANET E. DEL BENE ◽

GUY T. WORTH ◽

FRANCIS T. MARCHESE ◽

MICHAEL E. CONRAD

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compounds ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: Hydrogen Bonding and Tautomerism in 3-Substituted β-Thioxoketones: An ab initio Molecular Orbital Study.

ChemInform ◽

10.1002/chin.199133059 ◽

2010 ◽

Vol 22 (33) ◽

pp. no-no

Author(s):

S. MILLEFIORI ◽

S. DI BELLA

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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Effects of Hydrogen Bonding and Solvation in Dielectric Media on the Amide I Frequencies: ab initio Molecular Orbital Study

Progress in Fourier Transform Spectroscopy ◽

10.1007/978-3-7091-6840-0_131 ◽

1997 ◽

pp. 531-533 ◽

Cited By ~ 1

Author(s):

Hajime Torii ◽

Tomoaki Tatsumi ◽

Mitsuo Tasumi

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Dielectric Media ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: Tautomerism and Intramolecular Hydrogen Bonding in β-Thioxoketones. An ab initio Molecular Orbital Study on Monothiomalondialdehyde.

ChemInform ◽

10.1002/chin.199003049 ◽

1990 ◽

Vol 21 (3) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Study ◽

Orbital Study ◽

Intramolecular Hydrogen

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Ab Initio Molecular-Orbital Study of Hydrogen-Bonded Complexes of Carbonyl Aliphatic Compounds and Hydrogen Fluoride

The Journal of Physical Chemistry A ◽

10.1021/jp9710852 ◽

1998 ◽

Vol 102 (10) ◽

pp. 1815-1819 ◽

Cited By ~ 40

Author(s):

Petia Bobadova-Parvanova ◽

Boris Galabov

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Fluoride ◽

Aliphatic Compounds ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bonded Complexes ◽

Hydrogen Bonded

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An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields

Journal of Computational Chemistry ◽

10.1002/jcc.21767 ◽

2011 ◽

Vol 32 (9) ◽

pp. 1846-1858 ◽

Cited By ~ 12

Author(s):

Zhiwei Liu ◽

Alexey Teslja ◽

Vojislava Pophristic

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Force Fields ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Study ◽

Orbital Study ◽

Intramolecular Hydrogen

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