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Quantum chemical study on the mechanisms of nucleophilic substitution of a nitro group in 2,4,6-trinitrotoluene and 1,3,5-trinitrobenzene
Quantum chemical study on the mechanisms of nucleophilic substitution of a nitro group in 2,4,6-trinitrotoluene and 1,3,5-trinitrobenzene
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Quantum chemical study on the mechanisms of nucleophilic substitution of a nitro group in 2,4,6-trinitrotoluene and 1,3,5-trinitrobenzene

Solkan, V. N. ; Shevelev, S. A.

Russian chemical bulletin, 1993-11, Vol.42 (11), p.1806-1810 [Periódico revisado por pares]

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2
Molecular modeling of the Wittig olefination reaction: Part 2: A molecular orbital approach at the MNDO-PM3 level
Molecular modeling of the Wittig olefination reaction: Part 2: A molecular orbital approach at the MNDO-PM3 level
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Molecular modeling of the Wittig olefination reaction: Part 2: A molecular orbital approach at the MNDO-PM3 level

Marí, Frank ; Lahti, Paul M. ; McEwen, William E.

Heteroatom chemistry, 1991-04, Vol.2 (2), p.265-276 [Periódico revisado por pares]

Florida: VCH Publishers, Inc

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3
INTRAMOLECULAR HYDROGEN-BONDING OF A HYDROXY PROTON TO INDENIDE AND FLUORENIDE CARBANIONS STUDIED BY AM1 AND MNDO-PM3 SEMIEMPIRICAL METHODS - COMPARISON OF CALCULATED OH STRETCHING FREQUENCIES WITH EXPERIMENTAL-DATA
INTRAMOLECULAR HYDROGEN-BONDING OF A HYDROXY PROTON TO INDENIDE AND FLUORENIDE CARBANIONS STUDIED BY AM1 AND MNDO-PM3 SEMIEMPIRICAL METHODS - COMPARISON OF CALCULATED OH STRETCHING FREQUENCIES WITH EXPERIMENTAL-DATA
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INTRAMOLECULAR HYDROGEN-BONDING OF A HYDROXY PROTON TO INDENIDE AND FLUORENIDE CARBANIONS STUDIED BY AM1 AND MNDO-PM3 SEMIEMPIRICAL METHODS - COMPARISON OF CALCULATED OH STRETCHING FREQUENCIES WITH EXPERIMENTAL-DATA

MCEWEN

Journal of molecular structure. Theochem, 1992-12, Vol.95, p.141-147

AMSTERDAM: Elsevier

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Molecular modeling of the Wittig reaction. 3. A theoretical study of the Wittig olefination reaction: MNDO-PM3 treatment of the Wittig half-reaction of unstabilized ylides with aldehydes
Molecular modeling of the Wittig reaction. 3. A theoretical study of the Wittig olefination reaction: MNDO-PM3 treatment of the Wittig half-reaction of unstabilized ylides with aldehydes
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Molecular modeling of the Wittig reaction. 3. A theoretical study of the Wittig olefination reaction: MNDO-PM3 treatment of the Wittig half-reaction of unstabilized ylides with aldehydes

Mari, Frank ; Lahti, Paul M ; McEwen, William E

Journal of the American Chemical Society, 1992-01, Vol.114 (3), p.813-821 [Periódico revisado por pares]

WASHINGTON: American Chemical Society

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5
Intramolecular hydrogen bonding of a hydroxy proton to indenide and fluorenide carbanions studied by AM1 and MNDO-PM3 semi-empirical methods. Comparison of calculated OH stretching frequencies with experimental data
Intramolecular hydrogen bonding of a hydroxy proton to indenide and fluorenide carbanions studied by AM1 and MNDO-PM3 semi-empirical methods. Comparison of calculated OH stretching frequencies with experimental data
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Intramolecular hydrogen bonding of a hydroxy proton to indenide and fluorenide carbanions studied by AM1 and MNDO-PM3 semi-empirical methods. Comparison of calculated OH stretching frequencies with experimental data

McEwen, Ian

Journal of molecular structure. Theochem, 1992-12, Vol.276, p.141-147

Amsterdam: Elsevier B.V

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6
Preparation, reactivity, NMR properties and semiempirical MNDO/PM3 structural calculations of 2-azido- and 3-azido-selenophene
Preparation, reactivity, NMR properties and semiempirical MNDO/PM3 structural calculations of 2-azido- and 3-azido-selenophene
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Preparation, reactivity, NMR properties and semiempirical MNDO/PM3 structural calculations of 2-azido- and 3-azido-selenophene

Gronowitz, Salo ; Zanirato, Paolo

Journal of the Chemical Society, Perkin Transactions 2, 1994 (8), p.1815 [Periódico revisado por pares]

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7
MNDO-PM3 Calculation for the Interpretation of Sulfur-33 NMR Spectra of Benzenesulfonic Acids
MNDO-PM3 Calculation for the Interpretation of Sulfur-33 NMR Spectra of Benzenesulfonic Acids
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MNDO-PM3 Calculation for the Interpretation of Sulfur-33 NMR Spectra of Benzenesulfonic Acids

KOSUGI, Yoshio ; OKAZAKI, Hiroshi

Journal of Japan Oil Chemists' Society, 1990/12/20, Vol.39(12), pp.1022-1025

Japan Oil Chemists' Society

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8
Multinuclear NMR spectroscopy and semi-empirical MNDO-PM3 quantum chemical investigations of the compounds C6H5XY (X=S, SO, SO2; Y=CF3, CH3)
Multinuclear NMR spectroscopy and semi-empirical MNDO-PM3 quantum chemical investigations of the compounds C6H5XY (X=S, SO, SO2; Y=CF3, CH3)
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Multinuclear NMR spectroscopy and semi-empirical MNDO-PM3 quantum chemical investigations of the compounds C6H5XY (X=S, SO, SO2; Y=CF3, CH3)

Bzhezovsky, Vladimir M. ; Penkovsky, Vladimir V. ; Rozhenko, Alexander B. ; Iksanova, Svetlana V. ; Kondratenko, Natalia V. ; Yagupolsky, Lev M.

Journal of fluorine chemistry, 1994-10, Vol.69 (1), p.41-49 [Periódico revisado por pares]

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9
Cyclisation of alkoxy radicals. A semiempirical MNDO-PM3 study
Cyclisation of alkoxy radicals. A semiempirical MNDO-PM3 study
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Cyclisation of alkoxy radicals. A semiempirical MNDO-PM3 study

Jurani?, Ivan O. ; Mihailovi?, Mihailo Lj ; Dabovi?, Milan M.

Journal of the Chemical Society, Perkin Transactions 2, 1994 (4), p.877 [Periódico revisado por pares]

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10
MNDO-PM3 calculations of activation energies for the addition of chlorinated C1 and C2 radicals to chlorinated ethylenes and acetylenes
MNDO-PM3 calculations of activation energies for the addition of chlorinated C1 and C2 radicals to chlorinated ethylenes and acetylenes
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MNDO-PM3 calculations of activation energies for the addition of chlorinated C1 and C2 radicals to chlorinated ethylenes and acetylenes

YUN SHI ; SENKAN, S. M

Journal of physical chemistry (1952), 1991-06, Vol.95 (13), p.5181-5186 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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