Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

Vibrational Assignment ◽

Ab Initio Study ◽

First Order ◽

Conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of chloroacetyl fluoride

The Journal of Chemical Physics ◽

10.1063/1.455718 ◽

1988 ◽

Vol 89 (3) ◽

pp. 1285-1296 ◽

Cited By ~ 34

Author(s):

J. R. Durig ◽

Wenyun Zhao ◽

Durig Lewis ◽

T. S. Little

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Vibrational Assignment ◽

Raman and infrared spectra, conformational stability, barriers to internal rotation, ab initio calculations and vibrational assignment for vinyl fluoroformate

Journal of Raman Spectroscopy ◽

10.1002/jrs.1250230508 ◽

1992 ◽

Vol 23 (5) ◽

pp. 287-298 ◽

Cited By ~ 3

Author(s):

J. R. Durig ◽

Jie Lin ◽

B. J. van der Veken

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Infrared Spectra ◽

Vibrational Assignment ◽

Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of 3-methyl-3-butenenitrile

10.1016/j.molstruc.2005.10.015 ◽

2006 ◽

Vol 786 (1) ◽

pp. 9-24 ◽

Cited By ~ 7

Author(s):

James R. Durig ◽

Chao Zheng ◽

Gamil A. Guirgis ◽

Huimin Zhen ◽

Andrea S. Drew ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Infrared Spectra ◽

Vibrational Assignment ◽

Conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of oxalyl chloride

10.1016/0022-2860(95)09048-7 ◽

1996 ◽

Vol 375 (1-2) ◽

pp. 67-81 ◽

Cited By ~ 14

Author(s):

J.R. Durig ◽

J.F. Davis ◽

Aiying Wang

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Oxalyl Chloride ◽

Vibrational Assignment ◽

Infrared and Raman spectra, conformational stability, barriers to internal rotation, ab initio calculations and vibrational assignment of ethyl methyl selenide

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(94)80157-6 ◽

1994 ◽

Vol 50 (3) ◽

pp. 399-419 ◽

Cited By ~ 3

Author(s):

J.R Durig ◽

H.V Phan ◽

M.Mamula Bergana ◽

M.S Rollins ◽

J.M Gulick ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Ethyl Methyl ◽

Raman and far-infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of 2-bromo-3-fluoropropene

Journal of Raman Spectroscopy ◽

10.1002/jrs.1250240505 ◽

1993 ◽

Vol 24 (5) ◽

pp. 287-298 ◽

Cited By ~ 1

Author(s):

D. T. Durig ◽

G. A. Guirgis ◽

Mengzhang Zhen ◽

J. R. Durig

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Infrared Spectra ◽

Far Infrared ◽

Vibrational Assignment ◽

Barriers To Internal Rotation ◽

Far Infrared Spectra

Spectra and structure of organophosphorus compounds. LI. IR and Raman spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of n-propylphosphine

10.1016/0022-2860(94)08354-1 ◽

1994 ◽

Vol 327 (1) ◽

pp. 23-53 ◽

Cited By ~ 7

Author(s):

J.R. Durig ◽

T.K. Gounev ◽

M.S. Lee ◽

T.S. Little

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Organophosphorus Compounds ◽

Ir And Raman Spectra ◽

Vibrational Assignment ◽

Barriers To Internal Rotation ◽

Ir And Raman

Microwave, infrared and Raman spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations for 1-fluoro-2-methylpropane

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/s0584-8539(09)91005-4 ◽

1993 ◽

Vol 49 (13-14) ◽

pp. 1889-1911 ◽

Cited By ~ 9

Author(s):

J.F. Sullivan ◽

Aiying Wang ◽

J.R. Durig ◽

S.E. Godbey

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Spectra and structure of organophosphorus compounds. 44. Conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations for ethylphosphonic difluoride

The Journal of Physical Chemistry ◽

10.1021/j100181a010 ◽

1992 ◽

Vol 96 (2) ◽

pp. 541-548 ◽

Cited By ~ 7

Author(s):

J. R. Durig ◽

T. J. Hizer ◽

R. J. Harlan

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Organophosphorus Compounds ◽

Vibrational Assignment ◽

Conformational stability, barriers to internal rotation, vibrational assignment, structural parameters, and ab initio calculations of oxalyl chlorofluoride

10.1016/0022-2860(95)08815-d ◽

1995 ◽

Vol 354 (1) ◽

pp. 15-28 ◽

Cited By ~ 5

Author(s):

J.R. Durig ◽

Gamil A. Guirgis ◽

Ibraheem Badejo ◽

J.F. Davis

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Structural Parameters ◽

Vibrational Assignment ◽