Geometric Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and ab Initio Study

Pedro M. Viruela; Rafael Viruela; Enrique Ortí; Jean-Luc Brédas

doi:10.1021/ja961586l

Geometric Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and ab Initio Study

Journal of the American Chemical Society ◽

10.1021/ja961586l ◽

1997 ◽

Vol 119 (6) ◽

pp. 1360-1369 ◽

Cited By ~ 51

Author(s):

Pedro M. Viruela ◽

Rafael Viruela ◽

Enrique Ortí ◽

Jean-Luc Brédas

Keyword(s):

Ab Initio ◽

Geometric Structure ◽

Ab Initio Study ◽

Torsional Potential

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An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers

The Journal of Chemical Physics ◽

10.1063/1.1830437 ◽

2005 ◽

Vol 122 (5) ◽

pp. 054315 ◽

Cited By ~ 26

Author(s):

Cristina Puzzarini ◽

Peter R. Taylor

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Electric Properties ◽

Ab Initio Study ◽

Torsional Potential

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Ab Initio and Density Functional Theory Study of the Geometric Structure, Vibrational Frequency, Torsional Potential, and Isomerization of Dichlorodisulfane (ClSSCl)

The Journal of Physical Chemistry A ◽

10.1021/jp984210y ◽

1999 ◽

Vol 103 (13) ◽

pp. 2134-2140 ◽

Cited By ~ 10

Author(s):

Debananda Das ◽

Scott L. Whittenburg

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Geometric Structure ◽

Vibrational Frequency ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Torsional Potential

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Geometric structure and energetics of small strained hydrocarbons involving an exo double bond: a combined semiempirical and ab initio study

The Journal of Physical Chemistry ◽

10.1021/j100295a028 ◽

1987 ◽

Vol 91 (11) ◽

pp. 2786-2790 ◽

Cited By ~ 16

Author(s):

M. Eckert-Maksic ◽

Z. B. Maksic ◽

A. Skancke ◽

P. N. Skancke

Keyword(s):

Double Bond ◽

Ab Initio ◽

Geometric Structure ◽

Ab Initio Study

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Ab initio study of the torsional potential for 9-phenylanthracene in the ground and excited states

Chemical Physics Letters ◽

10.1016/s0009-2614(03)00216-1 ◽

2003 ◽

Vol 371 (1-2) ◽

pp. 164-171 ◽

Cited By ~ 11

Author(s):

Ken Sakata ◽

Kimihiko Hara

Keyword(s):

Ab Initio ◽

Excited States ◽

Ab Initio Study ◽

Torsional Potential

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Ab initio study of molecular geometry and the torsional potential in perfluoro (ethyl methyl ether)

The Journal of Physical Chemistry ◽

10.1021/j100124a021 ◽

1993 ◽

Vol 97 (22) ◽

pp. 5901-5904 ◽

Cited By ~ 4

Author(s):

C. L. Stanton ◽

H. L. Paige ◽

M. Schwartz

Keyword(s):

Ab Initio ◽

Methyl Ether ◽

Molecular Geometry ◽

Ab Initio Study ◽

Torsional Potential ◽

Ethyl Methyl

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An ab initio study on the equilibrium structure and torsional potential energy function of carbodiimide

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00976-2 ◽

1998 ◽

Vol 295 (5-6) ◽

pp. 462-466 ◽

Cited By ~ 10

Author(s):

Jacek Koput ◽

Wolfgang Jabs ◽

Manfred Winnewisser

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Equilibrium Structure ◽

Ab Initio Study ◽

Torsional Potential

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On the geometric structure and vibrational frequencies of o-benzyne. An ab initio study including electron correlation

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29870000117 ◽

1987 ◽

pp. 117 ◽

Cited By ~ 9

Author(s):

Keith Rigby ◽

Ian H. Hillier ◽

Mark Vincent

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Geometric Structure ◽

Vibrational Frequencies ◽

Ab Initio Study

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An ab initio study on the equilibrium structure and torsional potential energy function of dinitrogen tetroxide

Chemical Physics Letters ◽

10.1016/0009-2614(95)00570-t ◽

1995 ◽

Vol 240 (5-6) ◽

pp. 553-559 ◽

Cited By ~ 13

Author(s):

Jacek Koput

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Equilibrium Structure ◽

Ab Initio Study ◽

Torsional Potential ◽

Dinitrogen Tetroxide

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Ab initio study of the torsional potential energy surfaces of N2O3 and N2O4: Origin of the torsional barriers

The Journal of Chemical Physics ◽

10.1063/1.2713756 ◽

2007 ◽

Vol 126 (15) ◽

pp. 154305 ◽

Cited By ~ 6

Author(s):

Arthur M. Halpern ◽

Eric D. Glendening

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Torsional Potential ◽

Energy Surfaces

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An AB Initio Study of the Electronic and Geometric Structure of BIS-of Dipivaloylmethane With Manganese, IRON, and Cobalt

Journal of Structural Chemistry ◽

10.1007/s10947-010-0092-1 ◽

2010 ◽

Vol 51 (4) ◽

pp. 622-634 ◽

Cited By ~ 4

Author(s):

V. V. Sliznev ◽

N. V. Belova ◽

G. V. Girichev

Keyword(s):

Ab Initio ◽

Geometric Structure ◽

Ab Initio Study

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