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

Molecular Orbital Calculations ◽

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

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 ◽

Molecular Orbital Study ◽

Intramolecular Hydrogen ◽

Gas Phase Electron Diffraction

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 ◽

Gas Phase Electron Diffraction

Intramolecular hydrogen bonding and molecular structure of 2-iminomethyl-phenol and molecular structure of iminomethyl-benzene from ab initio MO calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04685-4 ◽

1996 ◽

Vol 388 (1-3) ◽

pp. 107-113 ◽

Author(s):

K Borisenko

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

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 ◽

Molecular Orbital Study ◽

Orbital Study ◽

Intramolecular hydrogen bonding and molecular structure of 2-iminomethyl-phenol and molecular structure of iminomethyl-benzene from ab initio MO calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)80024-8 ◽

1996 ◽

Vol 388 ◽

pp. 107-113 ◽

Cited By ~ 3

Author(s):

Konstantin B. Borisenko ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

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 ◽

Author(s):

Zhiwei Liu ◽

Alexey Teslja ◽

Vojislava Pophristic

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Force Fields ◽

Molecular Orbital Study ◽

Orbital Study ◽

Molecular structure of trans-methylchlorovinyl sulphone: A molecular orbital constrained electron diffraction reinvestigation. Evidence for intramolecular hydrogen bonding

Journal of Molecular Structure ◽

10.1016/0022-2860(89)85131-2 ◽

1989 ◽

Vol 213 ◽

pp. 309-316 ◽

Author(s):

E. Vajda ◽

P. Friedman ◽

I. Hargittai ◽

D. Hnyk ◽

L. Schäfer ◽

...

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Electron Diffraction ◽

Molecular Orbital ◽

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

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

10.1039/f29898501465 ◽

1989 ◽

Vol 85 (9) ◽

pp. 1465-1475 ◽

Author(s):

Salvatore Millefiori ◽

Arcangelo Millefiori

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

A computational investigation on the molecular structure, electronic properties and intramolecular hydrogen bonding interaction of 1,1,1-trifluoro-4-mercaptobut-3-ene-2-thione in ground and electronic excited state

Journal of Sulfur Chemistry ◽

10.1080/17415993.2014.930863 ◽

2014 ◽

Vol 35 (5) ◽

pp. 512-527

Author(s):

Leila Hokmabadi ◽

Heidar Raissi

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Excited State ◽

Electronic Properties ◽

Hydrogen Bonding Interaction ◽

Computational Investigation ◽

Electronic Excited State ◽

Bonding Interaction ◽