ChemInform Abstract: VINYL CATIONS. COMPARISON OF GAS-PHASE THERMODYNAMIC AND SOLVOLYSIS DATA WITH AB INITIO MO CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.198218080 ◽

1982 ◽

Vol 13 (18) ◽

Author(s):

H. MAYR ◽

R. SCHNEIDER ◽

D. WILHELM ◽

P. VON R. SCHLEYER

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

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The molecular structure of methyl(vinyl)-N-nitroamine reinvestigated by gas phase electron diffraction and ab initio MO calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00160-9 ◽

1997 ◽

Vol 413-414 ◽

pp. 521-525 ◽

Author(s):

Igor F. Shishkov ◽

Lev V. Vilkov ◽

Lyudmila V. Khristenko ◽

Per N. Skancke

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Methyl Vinyl ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

Gas Phase Electron Diffraction

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Proton transfer between carbon acids and methoxide: Studies in methanol, the gas phase and by ab initio MO calculations

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19981020341 ◽

1998 ◽

Vol 102 (3) ◽

pp. 567-572 ◽

Author(s):

Heinz F. Koch ◽

Masaaki Mishima ◽

Han Zuilhof

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Carbon Acids ◽

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The molecular structure and conformational behaviour of 2-chloro-1,3-butadiene (chloroprene) studied by gas-phase electron diffraction and ab initio MO calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(91)87053-k ◽

1991 ◽

Vol 243 (3-4) ◽

pp. 385-409 ◽

Author(s):

Grete Gundersen ◽

Hanne G. Thomassen ◽

James E. Boggs ◽

Chunyang Peng

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

Gas Phase Electron Diffraction

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Vinyl cations. Comparison of gas-phase thermodynamic and solvolysis data with ab initio MO calculations

The Journal of Organic Chemistry ◽

10.1021/jo00339a015 ◽

1981 ◽

Vol 46 (26) ◽

pp. 5336-5340 ◽

Author(s):

Herbert Mayr ◽

Reinhard Schneider ◽

Dieter Wilhelm ◽

Paul V. R. Schleyer

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

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Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations

Chemical Physics Letters ◽

10.1016/0009-2614(92)85805-k ◽

1992 ◽

Vol 197 (4-5) ◽

pp. 489-494 ◽

Author(s):

Igor F. Shishkov ◽

Lev V. Vilkov ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

Gas Phase Electron Diffraction

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The molecular structure and quadratic force field of tetramethylbutatriene (2,5-dimethyl-2,3,4-hexatriene) studied by gas-phase electron diffraction and ab initio MO calculations, and adjunct ab initio studies of butatriene

Journal of Molecular Structure ◽

10.1016/0022-2860(94)09018-k ◽

1995 ◽

Vol 346 ◽

pp. 153-172 ◽

Author(s):

Grete Gundersen ◽

Hanne G. Thomassen ◽

J.Erik Anensen

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Quadratic Force Field ◽

Ab Initio Mo ◽

Gas Phase Electron Diffraction

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ChemInform Abstract: (C3H6N)+ Cations in the Gas Phase: Ab initio MO Calculations and Tandem Mass Spectrometry Experiments

10.1002/chin.198944111 ◽

1989 ◽

Vol 20 (44) ◽

Author(s):

G. BOUCHOUX ◽

J. P. FLAMENT ◽

Y. HOPPILLIARD ◽

J. TORTAJADA ◽

R. FLAMMANG ◽

...

Keyword(s):

Mass Spectrometry ◽

Tandem Mass Spectrometry ◽

Ab Initio ◽

Gas Phase ◽

Tandem Mass ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

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Mechanism of CH2+ Transfer from Distonic Ions X - CH2+ (X = CH2O, CH2CH2) to π- and n-Electron Bases in the Gas Phase. A Fourier Transform Ion Cyclotron Resonance (FTICR) Study Supplemented by ab initio MO Calculations

Chemische Berichte ◽

10.1002/cber.19901230320 ◽

1990 ◽

Vol 123 (3) ◽

pp. 535-540 ◽

Author(s):

Ridwan D. Rusli ◽

Helmut Schwarz

Keyword(s):

Fourier Transform ◽

Ab Initio ◽

Gas Phase ◽

Cyclotron Resonance ◽

Ion Cyclotron Resonance ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Distonic Ions ◽

Ion Cyclotron ◽

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ChemInform Abstract: Mechanism of CH·+ 2 Transfer from Distonic Ions X-CH·+ 2 (X: CH2O, CH2CH2) to π- and n-Electron Bases in the Gas Phase. A Fourier Transform Ion Cyclotron Resonance (FTICR) Study Supplemented by ab initio MO Calculations.

10.1002/chin.199020115 ◽

1990 ◽

Vol 21 (20) ◽

Author(s):

R. D. RUSLI ◽

H. SCHWARZ

Keyword(s):

Fourier Transform ◽

Ab Initio ◽

Gas Phase ◽

Cyclotron Resonance ◽

Ion Cyclotron Resonance ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Distonic Ions ◽

Ion Cyclotron ◽

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Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

Zeitschrift für Naturforschung A ◽

10.1515/zna-1992-1215 ◽

1992 ◽

Vol 47 (12) ◽

pp. 1255-1256

Author(s):

Hiroyuki Ishida ◽

Yoshihiro Kubozono ◽

Setsuo Kashino ◽

Ryuichi Ikeda

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Barrier Height ◽

Structural Parameters ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Rotational Barriers ◽

Ab Initio Mo ◽

Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

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