Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies

Docking Studies ◽

Molecular Docking Studies ◽

Intramolecular Hydrogen Bonding in 2-Fluorocyclopropanemethanol and 2-Chlorocyclopropanemethanol as Studied by ab Initio Calculation

Journal of the Korean Chemical Society ◽

10.5012/jkcs.2010.54.3.275 ◽

2010 ◽

Vol 54 (3) ◽

pp. 275-282

Author(s):

Min-Kyeong Kwon ◽

Eun-Mo Sung

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Ab Initio Calculation ◽

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 ◽

Molecular Orbital Calculations ◽

Ab initio SCF investigation of the intramolecular hydrogen bonding in δ-aminopentanoic acid

Structural Chemistry ◽

10.1007/bf02263524 ◽

1995 ◽

Vol 6 (1) ◽

pp. 15-24 ◽

Cited By ~ 6

Author(s):

Michael Ramek

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Synthesis, characterization, ab initio quantum chemical calculations and molecular docking studies of Se bearing phenoxo-bridged bimetallic Ni(II) complexes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128771 ◽

2020 ◽

Vol 1221 ◽

pp. 128771

Author(s):

Ashish Kumar Asatkar ◽

Vinay K. Verma ◽

Mridula Guin ◽

Preeti Jain ◽

R.J. Butcher

Keyword(s):

Molecular Docking ◽

Ab Initio ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Docking Studies ◽

Molecular Docking Studies

Intramolecular hydrogen bonding in acid malonates. Infrared, NMR and ab initio MO investigations

Journal of Molecular Structure ◽

10.1016/0022-2860(90)80144-9 ◽

1990 ◽

Vol 237 ◽

pp. 265-271 ◽

Cited By ~ 9

Author(s):

J. Kidrič ◽

J. Mavri ◽

M. Podobnik ◽

D. Hadži

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Ab Initio Mo ◽

An ab initio study of the influence of substituents and intramolecular hydrogen bonding on the carbonyl bond length, and the harmonic and anharmonic stretching force constants. I. Monosubstituted carbonyl compounds

Chemical Physics ◽

10.1016/0301-0104(81)85126-9 ◽

1981 ◽

Vol 62 (3) ◽

pp. 303-318 ◽

Cited By ~ 5

Author(s):

Charles W. Bock ◽

Mendel Trachtman ◽

Philip George

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Bond Length ◽

Carbonyl Compounds ◽

Force Constants ◽

Ab Initio Study ◽

Carbonyl Bond ◽

Intramolecular Hydrogen ◽

Influence Of Substituents

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 ◽

Molecular Orbital Study ◽

Intramolecular Hydrogen ◽

Gas Phase Electron Diffraction

Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water

Journal of Computational Chemistry ◽

10.1002/jcc.10053 ◽

2002 ◽

Vol 23 (6) ◽

pp. 585-599 ◽

Cited By ~ 76

Author(s):

Roger A. Klein

Keyword(s):

Hydrogen Bonding ◽

Complex Formation ◽

Ab Initio ◽

Water Systems ◽

Dft Methods ◽

Conformational Studies ◽

Structure, Conformation and Intramolecular Hydrogen Bonding of Dicyclopropyl Carbinol as Studied by Microwave Spectroscopy and Ab Initio Computations.

Acta Chemica Scandinavica ◽

10.3891/acta.chem.scand.51-0800 ◽

1997 ◽

Vol 51 ◽

pp. 800-803 ◽

Cited By ~ 2

Author(s):

K.-M. Marstokk ◽

Harald Møllendal ◽

Jouni Pursiainen ◽

Markku Ahlgrén ◽

Ward T. Robinson ◽

...

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Microwave Spectroscopy ◽

Ab Initio Computations ◽

ChemInform Abstract: A Microwave and ab initio Quantum Chemical Study of Intramolecular Hydrogen Bonding and Conformational Properties of 2-(Methylthio)ethanol.

ChemInform ◽

10.1002/chin.198920039 ◽

1989 ◽

Vol 20 (20) ◽

Author(s):

K.-M. MARSTOKK ◽

H. MOLLENDAL ◽

E. UGGERUD

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Conformational Properties ◽