Ab Initio Study of Cyclobutane:  Molecular Structure, Ring-Puckering Potential, and Origin of the Inversion Barrier

Eric D. Glendening; Arthur M. Halpern

doi:10.1021/jp0405097

Ab Initio Study of Cyclobutane: Molecular Structure, Ring-Puckering Potential, and Origin of the Inversion Barrier

The Journal of Physical Chemistry A ◽

10.1021/jp0405097 ◽

2005 ◽

Vol 109 (4) ◽

pp. 635-642 ◽

Cited By ~ 11

Author(s):

Eric D. Glendening ◽

Arthur M. Halpern

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Ab Initio Study ◽

Inversion Barrier ◽

Ring Puckering

Download Full-text

ChemInform Abstract: Ab initio Study of the Molecular Structure and NMR Carbon-Lithium Coupling Constant for Trichloromethyllithium.

ChemInform ◽

10.1002/chin.199523020 ◽

2010 ◽

Vol 26 (23) ◽

pp. no-no

Author(s):

T. KOIZUMI ◽

O. KIKUCHI

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Ab Initio Study ◽

Coupling Constant

Download Full-text

An ab initio study of many isomers of S2O2. A combined theoretical and experimental analysis of the harmonic force field and molecular structure of cis-planar OSSO

Chemical Physics ◽

10.1016/0301-0104(90)87068-m ◽

1990 ◽

Vol 141 (2-3) ◽

pp. 335-353 ◽

Cited By ~ 14

Author(s):

Colin J. Marsden ◽

Brian J. Smith

Keyword(s):

Molecular Structure ◽

Force Field ◽

Ab Initio ◽

Experimental Analysis ◽

Ab Initio Study ◽

Harmonic Force

Download Full-text

Ab initio study of molecular structure and hyperfine coupling constants of 1,3,5-cycloheptatriene radical cation

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00270-4 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 143-148 ◽

Cited By ~ 2

Author(s):

Yuichi Inadomi ◽

Kenji Morihashi ◽

Osamu Kikuchi

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Radical Cation ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ab Initio Study ◽

Hyperfine Coupling Constants

Download Full-text

Ab initio study of the inversion barrier in NF3+

International Journal of Quantum Chemistry ◽

10.1002/qua.560500207 ◽

1994 ◽

Vol 50 (2) ◽

pp. 151-160 ◽

Cited By ~ 1

Author(s):

T. L. Wetzel ◽

R. Shorrosh ◽

R. F. Borkman

Keyword(s):

Ab Initio ◽

Ab Initio Study ◽

Inversion Barrier

Download Full-text

ChemInform Abstract: An ab initio Study of the Molecular Structure and Vibration-Rotation Spectrum of the Triplet Radical HCCN.

ChemInform ◽

10.1002/chin.198823119 ◽

1988 ◽

Vol 19 (23) ◽

Author(s):

P.-A. MALMQUIST ◽

R. LINDH ◽

B. O. ROOS ◽

S. ROSS

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Ab Initio Study ◽

Vibration Rotation ◽

Rotation Spectrum

Download Full-text

ChemInform Abstract: Balancing Steric and Electronic Factors in Push-Pull Benzenes: An ab initio Study on the Molecular Structure of 1,3,5-Triamino-2,4,6- trinitrobenzene and Related Compounds.

ChemInform ◽

10.1002/chin.199408059 ◽

2010 ◽

Vol 25 (8) ◽

pp. no-no

Author(s):

K. K. BALDRIDGE ◽

J. S. SIEGEL

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Ab Initio Study ◽

Related Compounds

Download Full-text

ChemInform Abstract: 1,2-Dichlorotetrafluorocyclobutene: Gas-Phase Molecular Structure and Quadratic Force Field from an Electron-Diffraction and ab initio Study.

ChemInform ◽

10.1002/chin.199039052 ◽

1990 ◽

Vol 21 (39) ◽

Author(s):

H. THOMASSEN ◽

K. HEDBERG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Quadratic Force Field

Download Full-text

Electron correlation and the lone pair effect in the phosphorous and arsenious acids: ab initio study of molecular structure and DFT calculations of 31P NMR spectra

Chemical Physics Letters ◽

10.1016/s0009-2614(03)01010-8 ◽

2003 ◽

Vol 376 (3-4) ◽

pp. 364-369 ◽

Cited By ~ 9

Author(s):

S.G Kozlova ◽

S.P Gabuda ◽

Robert Blinc

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Electron Correlation ◽

Nmr Spectra ◽

31P Nmr ◽

Lone Pair ◽

Ab Initio Study ◽

31P Nmr Spectra

Download Full-text

ChemInform Abstract: Molecular Structure and Ionization Energies of Azides: An ab initio Study of Hydrazoic Acid, Methyl Azide and Ethyl Azide.

ChemInform ◽

10.1002/chin.199337053 ◽

2010 ◽

Vol 24 (37) ◽

pp. no-no

Author(s):

B. J. COSTA CABRAL ◽

M. L. COSTA ◽

M. A. ALMOSTER FERREIRA

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Hydrazoic Acid ◽

Ab Initio Study ◽

Ionization Energies ◽

Acid Methyl

Download Full-text

Conformational analysis. 19. 1,2-Dichlorotetrafluoroethane: molecular structure, composition, anti-gauche energy and entropy differences, and quadratic force field: An electron-diffraction and ab initio study

The Journal of Physical Chemistry ◽

10.1021/j100199a031 ◽

1992 ◽

Vol 96 (20) ◽

pp. 7983-7988 ◽

Cited By ~ 6

Author(s):

Hanne Thomassen ◽

Kenneth Hedberg

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Conformational Analysis ◽

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Quadratic Force Field

Download Full-text