Ab initio calculations of the geometries and IR spectra of two derivatives of tetramethyleneethane

Yeong. Choi; Kenneth D. Jordan; Yi Hyon. Paik; Wonghil. Chang; Paul. Dowd

doi:10.1021/ja00230a068

Ab initio calculations of the geometries and IR spectra of two derivatives of tetramethyleneethane

Journal of the American Chemical Society ◽

10.1021/ja00230a068 ◽

1988 ◽

Vol 110 (22) ◽

pp. 7575-7576 ◽

Cited By ~ 9

Author(s):

Yeong. Choi ◽

Kenneth D. Jordan ◽

Yi Hyon. Paik ◽

Wonghil. Chang ◽

Paul. Dowd

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Derivatives Of

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Intermolecular potential energy surface of the proton-bound H2O+–He dimer: Ab initio calculations and IR spectra of the O–H stretch vibrations

Physical Chemistry Chemical Physics ◽

10.1039/b101384j ◽

2001 ◽

Vol 3 (12) ◽

pp. 2400-2410 ◽

Cited By ~ 25

Author(s):

Doris Roth ◽

Otto Dopfer ◽

John P. Maier

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential

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Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Cited By ~ 22

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Theory Versus

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The electronic structure of heteroaromatic molecules; ab initio calculations and photoelectron spectra for the aza derivatives of benzo[c] furan, benzo [c] thiophen, N-methyl isoindole and related compounds

Journal of Molecular Structure ◽

10.1016/0022-2860(78)85027-3 ◽

1978 ◽

Vol 43 (1) ◽

pp. 33-48 ◽

Cited By ~ 39

Author(s):

Micheal H. Palmer ◽

Sheila M.F. Kennedy

Keyword(s):

Electronic Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Photoelectron Spectra ◽

Derivatives Of ◽

Related Compounds

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ChemInform Abstract: THE ELECTRONIC STRUCTURE OF HETEROAROMATIC MOLECULES, AB INITIO CALCULATIONS AND PHOTOELECTRON SPECTRA FOR THE AZA DERIVATIVES OF BENZO(C)FURAN, BENZO(C)THIOPHENE, N-METHYLISOINDOLE AND RELATED COMPOUNDS

Chemischer Informationsdienst ◽

10.1002/chin.197818035 ◽

1978 ◽

Vol 9 (18) ◽

Author(s):

M. H. PALMER ◽

S. M. F. KENNEDY

Keyword(s):

Electronic Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Photoelectron Spectra ◽

Derivatives Of ◽

Related Compounds

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Dipole Moment and Conformation of CnH2n+1O(CH2CH2O)mH Investigated by the Measurements of Permittivity and FT-IR Spectra in Heptane Solutions and by Ab Initio Calculations

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.79.845 ◽

2006 ◽

Vol 79 (6) ◽

pp. 845-856 ◽

Cited By ~ 3

Author(s):

Mohamed El-Hefnawy ◽

Kaori Sameshima ◽

Toshio Matsushita ◽

Reiji Tanaka

Keyword(s):

Dipole Moment ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Ft Ir

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Conformational stability, vibrational assignments, and normal coordinate analysis from FT-IR spectra of xenon solutions and ab initio calculations of epichlorohydrin

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00344-x ◽

1998 ◽

Vol 444 (1-3) ◽

pp. 99-113 ◽

Cited By ~ 10

Author(s):

Min Joo Lee ◽

Seung Won Hur ◽

James R. Durig

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Conformational Stability ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Vibrational Assignments ◽

Ft Ir ◽

Xenon Solutions

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Conformational stability from temperature dependent FT-IR spectra of liquid rare gas solutions, barriers to internal rotation, vibrational assignment, structural parameters and ab initio calculations for 3-bromopropene

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00508-1 ◽

2000 ◽

Vol 550-551 ◽

pp. 481-493 ◽

Cited By ~ 7

Author(s):

D.T Durig ◽

Z Yu

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Parameters ◽

Conformational Stability ◽

Rare Gas ◽

Vibrational Assignment ◽

Temperature Dependent ◽

Ft Ir ◽

Rare Gas Solutions

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Conformational and structural studies of chloromethylcyclopropane and bromomethylcyclopropane from temperature dependent FT-IR spectra of xenon solutions and ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00094-0 ◽

1999 ◽

Vol 485-486 ◽

pp. 501-521 ◽

Cited By ~ 18

Author(s):

J.R. Durig ◽

S. Shen ◽

X. Zhu ◽

C.J. Wurrey

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Studies ◽

Temperature Dependent ◽

Ft Ir ◽

Xenon Solutions

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Conformational behavior of ethyloxirane from infrared and Raman spectra, temperature dependent FT-IR spectra of xenon solutions, and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(96)09250-2 ◽

1996 ◽

Vol 379 (1-3) ◽

pp. 267-282 ◽

Cited By ~ 3

Author(s):

James R. Durig ◽

Shiyu Shen ◽

T.K. Gounev ◽

Charles J. Wurrey

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Conformational Behavior ◽

Infrared And Raman Spectra ◽

Temperature Dependent ◽

Ft Ir ◽

Xenon Solutions

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Spectra and structure of organophosphorus compounds LIX: conformational stability from temperature dependent FT-IR spectra of xenon solutions and ab initio calculations for ethyldifluorophosphine

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00169-5 ◽

1997 ◽

Vol 413-414 ◽

pp. 371-385 ◽

Cited By ~ 9

Author(s):

James R. Durig ◽

James B. Robb

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Organophosphorus Compounds ◽

Conformational Stability ◽

Temperature Dependent ◽

Ft Ir ◽

Xenon Solutions

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