Ab Initio Molecular Orbital Study of Reactivity of Active Alkyl Groups. II. Deprotonation of Some Acyclic Carbonyl Compounds with Methoxide Anion.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.39.2475 ◽

1991 ◽

Vol 39 (10) ◽

pp. 2475-2482 ◽

Author(s):

Tokihiro NIIYA ◽

Miho YUKAWA ◽

Hiroki MORISHITA ◽

Hirohito IKEDA ◽

Yoshinobu GOTO

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compounds ◽

Molecular Orbital Study ◽

Orbital Study ◽

Alkyl Groups ◽

Methoxide Anion

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Ab Initio Molecular Orbital Study of the Reactivity of Active Alkyl Groups. VII. Solvent Effects on the Formation of Enolate Isomers from 2-Butanone with Methoxide Anion in Methanol

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.54.731 ◽

2006 ◽

Vol 54 (5) ◽

pp. 731-734 ◽

Author(s):

Hirohito Ikeda ◽

Miho Yukawa ◽

Tokihiro Niiya

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Solvent Effects ◽

Molecular Orbital Study ◽

Orbital Study ◽

Alkyl Groups ◽

Methoxide Anion

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Ab Initio Molecular Orbital Study of Reactivity of Active Alkyl Groups. IV. Nitrosation of Acyclic Carbonyl Compound with Methyl Nitrite via "Open-Chain" Transition State.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.49.473 ◽

2001 ◽

Vol 49 (4) ◽

pp. 473-475 ◽

Author(s):

Tokihiro NIIYA ◽

Hirohito IKEDA ◽

Miho YUKAWA ◽

Yoshinobu GOTO

Keyword(s):

Transition State ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compound ◽

Methyl Nitrite ◽

Molecular Orbital Study ◽

Orbital Study ◽

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Ab Initio Molecular Orbital Study of the Reactivity of Active Alkyl Groups. VI. Modified Reaction Model for the Elimination Process of Nitrosation Reaction

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.53.820 ◽

2005 ◽

Vol 53 (7) ◽

pp. 820-825

Author(s):

Hirohito Ikeda ◽

Miho Yukawa ◽

Tokihiro Niiya

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Reaction Model ◽

Elimination Process ◽

Molecular Orbital Study ◽

Orbital Study ◽

Alkyl Groups ◽

Nitrosation Reaction

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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 ◽

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 ◽

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ChemInform Abstract: AN AB INITIO MOLECULAR ORBITAL STUDY OF SUBSTITUTED CARBONYL COMPOUNDS

Chemischer Informationsdienst ◽

10.1002/chin.197514067 ◽

1975 ◽

Vol 6 (14) ◽

Author(s):

JANET E. DEL BENE ◽

GUY T. WORTH ◽

FRANCIS T. MARCHESE ◽

MICHAEL E. CONRAD

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compounds ◽

Molecular Orbital Study ◽

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Ab initio molecular orbital study of reactivity of active alkyl groups. I. Deprotonation of acetaldehyde with amide, hydroxide or fluoride ions.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.35.4395 ◽

1987 ◽

Vol 35 (11) ◽

pp. 4395-4404 ◽

Author(s):

TOKIHIRO NIIYA ◽

MIHO YUKAWA ◽

HIROKI MORISHITA ◽

YOSHINOBU GOTO

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Fluoride Ions ◽

Molecular Orbital Study ◽

Orbital Study ◽

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ChemInform Abstract: EFFECTS OF ALKYL GROUPS ON ACIDITIES AND BASICITIES IN THE GAS PHASE, AN AB INITIO MOLECULAR ORBITAL STUDY

Chemischer Informationsdienst ◽

10.1002/chin.197517092 ◽

1975 ◽

Vol 6 (17) ◽

Author(s):

LEO RADOM

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

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Mechanisms and transition structures for conjugate and carbonyl addition of ammonia to three small α,β-unsaturated carbonyl compounds. An ab initio molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00430-4 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 79-88 ◽

Author(s):

Nurten Tezer ◽

Refik Ozkan

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compounds ◽

Molecular Orbital Study ◽

Orbital Study ◽

Transition Structures ◽

Carbonyl Addition

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Ab Initio Molecular Orbital Study of the Reactivity of Active Alkyl Groups. V. Nitrosation Mechanism of Acetone with syn-Form of Methyl Nitrite

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.50.1502 ◽

2002 ◽

Vol 50 (11) ◽

pp. 1502-1506 ◽

Author(s):

Tokihiro Niiya ◽

Hirohito Ikeda ◽

Miho Yukawa ◽

Yoshinobu Goto

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Methyl Nitrite ◽

Molecular Orbital Study ◽

Orbital Study ◽

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Ab Initio Molecular Orbital Study of Reactivity of Active Alkyl Groups. III. Nitrosation of Acyclic Carbonyl Compound with Methyl Nitrite via Na+ Chelated Transition State.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.45.1387 ◽

1997 ◽

Vol 45 (9) ◽

pp. 1387-1392 ◽

Author(s):

Tokihiro NIIYA ◽

Hirohito IKEDA ◽

Miho YUKAWA ◽

Yoshinobu GOTO

Keyword(s):

Transition State ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonyl Compound ◽

Methyl Nitrite ◽

Molecular Orbital Study ◽

Orbital Study ◽

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