Conformational stabilities of dicyclopropyl ketone determined from variable temperature infrared spectra of xenon solutions and ab initio calculationsElectronic supplementary information (ESI) available: Calculated energies, diagonal force constants, symmetry coordinates and calculated asymmetric torsional potential function. See http://www.rsc.org/suppdata/cp/b4/b400142g/

Charles J. Wurrey; Chao Zheng; Gamil A. Guirgis; James R. Durig

doi:10.1039/b400142g

Conformational stabilities of dicyclopropyl ketone determined from variable temperature infrared spectra of xenon solutions and ab initio calculationsElectronic supplementary information (ESI) available: Calculated energies, diagonal force constants, symmetry coordinates and calculated asymmetric torsional potential function. See http://www.rsc.org/suppdata/cp/b4/b400142g/

Physical Chemistry Chemical Physics ◽

10.1039/b400142g ◽

2004 ◽

Vol 6 (9) ◽

pp. 2125 ◽

Cited By ~ 5

Author(s):

Charles J. Wurrey ◽

Chao Zheng ◽

Gamil A. Guirgis ◽

James R. Durig

Keyword(s):

Ab Initio ◽

Potential Function ◽

Infrared Spectra ◽

Variable Temperature ◽

Force Constants ◽

Supplementary Information ◽

Torsional Potential ◽

Symmetry Coordinates ◽

Xenon Solutions

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Conformational Stability from Variable Temperature Infrared Spectra of Xenon Solutions,r0Structural Parameters, and Ab Initio Calculations of Cyclopropylisocyanate

The Journal of Physical Chemistry A ◽

10.1021/jp108879u ◽

2011 ◽

Vol 115 (11) ◽

pp. 2297-2307 ◽

Cited By ~ 4

Author(s):

James R. Durig ◽

Sarah Xiaohua Zhou ◽

Gamil A. Guirgis ◽

Charles J. Wurrey

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Conformational Stability ◽

Xenon Solutions

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Conformational stability from variable temperature infrared spectra of krypton and xenon solutions, ab initio calculations, vibrational assignment and r0 structural parameters of vinylcyclopropane

Journal of Molecular Structure ◽

10.1016/j.molstruc.2004.11.071 ◽

2005 ◽

Vol 744-747 ◽

pp. 3-17 ◽

Cited By ~ 3

Author(s):

James R. Durig ◽

Chao Zheng ◽

Hamondeh Deeb ◽

Gamil A. Guirgis

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Structural Parameters ◽

Conformational Stability ◽

Vibrational Assignment ◽

Xenon Solutions ◽

R0 Structural Parameters

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Conformational Stabilities of 1,1-Dicyclopropylethene Determined from Variable-Temperature Infrared Spectra of Xenon Solutions and ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp040609c ◽

2005 ◽

Vol 109 (8) ◽

pp. 1650-1661 ◽

Cited By ~ 3

Author(s):

James R. Durig ◽

Chao Zheng ◽

Gamil A. Guirgis ◽

Charles J. Wurrey

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Xenon Solutions

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Infrared, Raman and far infrared spectra, ab initio calculations, and internal rotation of 3-fluoro-3-methyl-1-butyneElectronic supplementary information (ESI) available: symmetry coordinates for vibrations (Table S1), symmetry selection rules for torsional transitions (Table S2), minimum, maximum and saddle point of potential function (Table S3), and predicted infrared and Raman intensities (Table S4). See http://www.rsc.org/suppdata/cp/b4/b404641b/.

Physical Chemistry Chemical Physics ◽

10.1039/b404641b ◽

2004 ◽

Vol 6 (15) ◽

pp. 3919 ◽

Cited By ~ 6

Author(s):

Gamil A. Guirgis ◽

Stephen Bell ◽

Peter Groner ◽

Chao Zheng ◽

James R. Durig

Keyword(s):

Saddle Point ◽

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Far Infrared ◽

Supplementary Information ◽

Symmetry Coordinates ◽

Function Table ◽

Far Infrared Spectra ◽

Infrared And Raman Intensities

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Conformational stability, structural parameters and virbrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.01.001 ◽

2007 ◽

Vol 68 (3) ◽

pp. 783-795 ◽

Cited By ~ 4

Author(s):

James R. Durig ◽

Chao Zheng

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Structural Parameters ◽

Conformational Stability

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Conformational stabilities of dicyclopropyl methane determined from variable temperature infrared spectra of rare gas solutions and ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00711-0 ◽

2001 ◽

Vol 559 (1-3) ◽

pp. 273-293

Author(s):

T.K. Gounev ◽

Y.E. Nashed ◽

A. Koomer ◽

C.J. Wurrey ◽

J.R. Durig

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Rare Gas ◽

Rare Gas Solutions

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Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, vibrational assignment, and r0 structural parameters of 1,3-difluoropropane

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.08.024 ◽

2004 ◽

Vol 60 (7) ◽

pp. 1659-1676 ◽

Cited By ~ 4

Author(s):

James R Durig ◽

Chao Zheng ◽

Michael J Williams ◽

Howard D Stidham ◽

Gamil A Guirgis

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Structural Parameters ◽

Conformational Stability ◽

Vibrational Assignment ◽

R0 Structural Parameters

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Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, and vibrational assignment of bromocyclopentane

Journal of Molecular Structure ◽

10.1016/s0022-2860(02)00539-2 ◽

2003 ◽

Vol 645 (2-3) ◽

pp. 89-107 ◽

Cited By ~ 12

Author(s):

H.M Badawi ◽

W.A Herrebout ◽

T.A Mohamed ◽

B.J van der Veken ◽

J.F Sullivan ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Conformational Stability ◽

Vibrational Assignment

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Conformational stability of ethylenediamine from temperature dependent infrared spectra of liquid xenon solutions, r0 structural parameters, ab initio calculations, and vibrational assignments

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.09.007 ◽

2010 ◽

Vol 984 (1-3) ◽

pp. 58-67 ◽

Cited By ~ 7

Author(s):

James R. Durig ◽

Savitha S. Panikar ◽

Takuya Iwata ◽

Todor K. Gounev

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Structural Parameters ◽

Conformational Stability ◽

Liquid Xenon ◽

Temperature Dependent ◽

Vibrational Assignments ◽

Xenon Solutions ◽

R0 Structural Parameters

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ChemInform Abstract: Structure and Torsional Potential Function of Allylsilane: Results from MM2 and ab initio Calculations (3-21G(*)).

Chemischer Informationsdienst ◽

10.1002/chin.198645051 ◽

1986 ◽

Vol 17 (45) ◽

Author(s):

S. JUN. PROFETA ◽

R. J. UNWALLA ◽

F. K. CARTLEDGE

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Potential Function ◽

Torsional Potential ◽

Abstract Structure

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