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

Hidetsugu Tanaka; Kichisuke Nishimoto

doi:10.1021/j150650a002

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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The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)57:6<1121::aid-qua10>3.0.co;2-a ◽

1996 ◽

Vol 57 (6) ◽

pp. 1121-1129 ◽

Cited By ~ 10

Author(s):

K. D. Schierbaum ◽

Wei-Xing Xu

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Intrinsic Defects ◽

Molecular Orbital Study ◽

Orbital Study

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Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Organometallics ◽

10.1021/om00036a019 ◽

1993 ◽

Vol 12 (12) ◽

pp. 4788-4798 ◽

Cited By ~ 7

Author(s):

Jean Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Rotational Barrier ◽

Molecular Orbital Study ◽

Orbital Study

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Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Organometallics ◽

10.1021/om00024a023 ◽

1994 ◽

Vol 13 (12) ◽

pp. 4765-4780 ◽

Cited By ~ 7

Author(s):

Jean-Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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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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Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Inorganic Chemistry ◽

10.1021/ic951457q ◽

1996 ◽

Vol 35 (13) ◽

pp. 3885-3890 ◽

Cited By ~ 19

Author(s):

Santo Di Bella ◽

Giuseppe Lanza ◽

Antonino Gulino ◽

Ignazio Fragalà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

Electronic Spectroscopy ◽

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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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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Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)88041-x ◽

1984 ◽

Vol 90 (2) ◽

pp. 105-109 ◽

Cited By ~ 9

Author(s):

S. Millefiori ◽

A. Millefiori ◽

G. Granozzi

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

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 electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp*3(.mu.-H)3(.mu.3-H)2, Ru3Cp*3(.mu.-H)6+, and Ru3Cp*3(.mu.-H)3 and Rearrangement of Ru3Cp*3(.mu.-H)3(.mu.3:.eta.2-HCCR')

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

Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

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

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

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

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

Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')