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 ◽

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 ◽

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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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 ◽

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 ◽

Author(s):

Keiko TAKANO ◽

Haruo HOSOYA ◽

Suehiro IWATA

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Wave Functions ◽

Oxidation Number

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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 ◽

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 ◽

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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Molecular orbital theory of the electronic structure of organic compounds. III. Ab initio studies of charge distribution using a minimal Slater-type basis

Journal of the American Chemical Society ◽

10.1021/ja00711a001 ◽

1970 ◽

Vol 92 (8) ◽

pp. 2191-2197 ◽

Author(s):

Warren J. Hehre ◽

John A. Pople

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Charge Distribution ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Slater Type ◽

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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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Calculation of nuclear spin-spin coupling constants with ab initio molecular orbital wave functions

The Journal of Physical Chemistry ◽

10.1021/j100147a018 ◽

1993 ◽

Vol 97 (45) ◽

pp. 11657-11665 ◽

Author(s):

Arthur S. Edison ◽

John L. Markley ◽

Frank Weinhold

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Nuclear Spin ◽

Wave Functions ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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