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

Zhiwei Liu; Alexey Teslja; Vojislava Pophristic

doi:10.1002/jcc.21767

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

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

Tautomerism and intramolecular hydrogen bonding in β-thioxoketones. An ab initio molecular orbital study on monothiomalondialdehyde

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29898501465 ◽

1989 ◽

Vol 85 (9) ◽

pp. 1465-1475 ◽

Cited By ~ 12

Author(s):

Salvatore Millefiori ◽

Arcangelo Millefiori

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Study ◽

Orbital Study ◽

Intramolecular Hydrogen

Intramolecular Hydrogen Bonding and Molecular Structure of 2,5-Dihydroxyterephthalaldehyde and 4,6-Dihydroxyisophthalaldehyde: A Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Study

The Journal of Physical Chemistry ◽

10.1021/jp9620072 ◽

1996 ◽

Vol 100 (50) ◽

pp. 19303-19309 ◽

Cited By ~ 15

Author(s):

Konstantin B. Borisenko ◽

Károly Zauer ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Study ◽

Intramolecular Hydrogen ◽

Gas Phase Electron Diffraction

ChemInform Abstract: Intramolecular Hydrogen Bonding and Molecular Structure of 2,5- Dihydroxyterephthalaldehyde (I) and 4,6-Dihydroxyisophthalaldehyde (II) : A Gas-Phase Electron Diffraction and ab initio Molecular Orbital Study.

ChemInform ◽

10.1002/chin.199714040 ◽

2010 ◽

Vol 28 (14) ◽

pp. no-no

Author(s):

K. B. BORISENKO ◽

K. ZAUER ◽

I. HARGITTAI

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Study ◽

Intramolecular Hydrogen ◽

Gas Phase Electron Diffraction

Molecular Orbital Study of the Formation of Intramolecular Hydrogen Bonding of a Ligand Molecule in a Protein Aromatic Hydrophobic Pocket

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.c16-00126 ◽

2016 ◽

Vol 64 (7) ◽

pp. 1031-1035 ◽

Cited By ~ 1

Author(s):

Jun Koseki ◽

Hiroaki Gouda ◽

Shuichi Hirono

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Ligand Molecule ◽

Hydrophobic Pocket ◽

Molecular Orbital Study ◽

Orbital Study ◽

Intramolecular Hydrogen

Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04859-2 ◽

1997 ◽

Vol 393 (1-3) ◽

pp. 121-126 ◽

Cited By ~ 6

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Calculations ◽

Intramolecular Hydrogen

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

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

Intramolecular Hydrogen Bonding and Molecular Geometry of 2-Nitrophenol from a Joint Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Investigation

The Journal of Physical Chemistry ◽

10.1021/j100056a012 ◽

1994 ◽

Vol 98 (5) ◽

pp. 1442-1448 ◽

Cited By ~ 73

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

Istvan Hargittai

Keyword(s):

Hydrogen Bonding ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Molecular Geometry ◽

Intramolecular Hydrogen Bonding ◽

Intramolecular Hydrogen ◽

Gas Phase Electron Diffraction

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