Quantum chemical interpretation of oxidation number as applied to carbon and oxygen compounds. Numerical analysis of the electron distribution with ab initio molecular orbital wave functions

Keiko Takano; Haruo Hosoya; Suehiro Iwata

doi:10.1021/ja00322a011

Quantum chemical interpretation of oxidation number as applied to carbon and oxygen compounds. Numerical analysis of the electron distribution with ab initio molecular orbital wave functions

Journal of the American Chemical Society ◽

10.1021/ja00322a011 ◽

1984 ◽

Vol 106 (10) ◽

pp. 2787-2792 ◽

Cited By ~ 8

Author(s):

Keiko Takano ◽

Haruo Hosoya ◽

Suehiro Iwata

Keyword(s):

Numerical Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Electron Distribution ◽

Wave Functions ◽

Oxidation Number

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ChemInform Abstract: QUANTUM CHEMICAL INTERPRETATION OF OXIDATION NUMBER AS APPLIED TO CARBON AND OXYGEN COMPOUNDS. NUMERICAL ANALYSIS OF THE ELECTRON DISTRIBUTION WITH AB INITIO MOLECULAR ORBITAL WAVE FUNCTIONS

Chemischer Informationsdienst ◽

10.1002/chin.198433069 ◽

1984 ◽

Vol 15 (33) ◽

Author(s):

K. TAKANO ◽

H. HOSOYA ◽

S. IWATA

Keyword(s):

Numerical Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Electron Distribution ◽

Wave Functions ◽

Oxidation Number

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Quantum chemical interpretation of oxidation number with ab initio molecular orbital wave functions.

NIPPON KAGAKU KAISHI ◽

10.1246/nikkashi.1986.1395 ◽

1986 ◽

pp. 1395-1403 ◽

Cited By ~ 1

Author(s):

Keiko TAKANO ◽

Haruo HOSOYA ◽

Suehiro IWATA

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Wave Functions ◽

Oxidation Number

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Quantum Chemical Interpretation of Oxidation Number with Ab Initio Molecular Orbital Wavefunctions

Applied Quantum Chemistry ◽

10.1007/978-94-009-4746-7_24 ◽

1986 ◽

pp. 375-393

Author(s):

Keiko Takano ◽

Haruo Hosoya ◽

Suehiro Iwata

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Oxidation Number

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Modified oxidation number as applied to organic compounds containing nitrogen atoms: electron number analysis with ab initio molecular orbital wave functions

The Journal of Physical Chemistry ◽

10.1021/j100370a019 ◽

1990 ◽

Vol 94 (7) ◽

pp. 2820-2828 ◽

Cited By ~ 1

Author(s):

Keiko. Takano ◽

Reiko. Yoshimura ◽

Mari. Okamoto ◽

Haruo. Hosoya

Keyword(s):

Ab Initio ◽

Organic Compounds ◽

Molecular Orbital ◽

Wave Functions ◽

Oxidation Number ◽

Electron Number

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Modified oxidation number as applied to carbon compounds: electron number analysis with ab initio molecular orbital wave functions

The Journal of Physical Chemistry ◽

10.1021/j100328a014 ◽

1988 ◽

Vol 92 (17) ◽

pp. 4869-4875 ◽

Cited By ~ 1

Author(s):

Keiko Takano ◽

Mari Okamoto ◽

Haruo Hosoya

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Wave Functions ◽

Oxidation Number ◽

Electron Number ◽

Carbon Compounds

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An ab initio quantum-chemical study of C6H5SO2CH3 and C6H5SO2CF3 in the MP2(full)/6-31+G* approximation with NBO analysis of wave functions

Russian Journal of General Chemistry ◽

10.1134/s1070363207100192 ◽

2007 ◽

Vol 77 (10) ◽

pp. 1780-1786

Author(s):

V. M. Bzhezovskii ◽

M. B. Chura

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Nbo Analysis ◽

Wave Functions

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Analysis of the oxidation state and oxidation number by ab initio molecular orbital calculations: chlorine and sulfur compounds

Journal of the American Chemical Society ◽

10.1021/ja00378a037 ◽

1982 ◽

Vol 104 (14) ◽

pp. 3998-4005 ◽

Cited By ~ 15

Author(s):

Keiko Takano ◽

Haruo Hosoya ◽

Suehiro Iwata

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Oxidation State ◽

Sulfur Compounds ◽

Molecular Orbital Calculations ◽

Oxidation Number

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ChemInform Abstract: MOLECULAR ORBITALS FROM GROUP ORBITALS. 3. QUANTITATIVE PERTURBATIONAL MOLECULAR ORBITAL ANALYSIS OF AB INITIO SCF-MO WAVE FUNCTIONS

Chemischer Informationsdienst ◽

10.1002/chin.197721056 ◽

1977 ◽

Vol 8 (21) ◽

pp. no-no

Author(s):

M.-H. WHANGBO ◽

H. B. SCHLEGEL ◽

S. WOLFE

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbitals ◽

Wave Functions ◽

Group Orbitals ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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Molecular orbitals from group orbitals. 3. Quantitative perturbational molecular orbital analysis of ab initio SCF-MO wave functions

Journal of the American Chemical Society ◽

10.1021/ja00447a002 ◽

1977 ◽

Vol 99 (5) ◽

pp. 1296-1304 ◽

Cited By ~ 94

Author(s):

Myung-Hwan Whangbo ◽

H. Bernhard Schlegel ◽

Saul Wolfe

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbitals ◽

Wave Functions ◽

Group Orbitals ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

Chemical Physics Letters ◽

10.1016/j.cplett.2009.02.076 ◽

2009 ◽

Vol 472 (1-3) ◽

pp. 118-123 ◽

Cited By ~ 33

Author(s):

Ayumu Tagami ◽

Nobuhiro Ishibashi ◽

Dai-ichiro Kato ◽

Naoki Taguchi ◽

Yuji Mochizuki ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Emission Spectra ◽

Chemical Study ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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