Microwave, Raman, and infrared spectra, r0 structural parameters, conformational stability, and vibrational assignment of cyanocyclohexane

Journal of Molecular Structure

Volumn 967, Issue 1-3, 2010, Pages 99-111

  Durig, James R ^a   Ward, Rachel M ^a   Conrad, Andrew R ^b   Tubergen, Michael J ^b   Nelson, Keegan G ^a   Groner, Peter ^a   Gounev, Todor K ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b KENT STATE UNIVERSITY   (United States)

Author keywords

Ab initio calculations; Conformational stability; Cyanocyclohexane; Microwave spectrum; r0 Parameters; Raman and infrared spectra

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO MP2; AMBIENT TEMPERATURES; B3LYP METHOD; BASIS SETS; CENTRIFUGAL DISTORTION CONSTANTS; CONFORMATIONAL STABILITIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENTHALPY DIFFERENCES; EQUATORIAL CONFORMERS; FORCE CONSTANTS; HEAVY ATOMS; IN-DEGREE; INFRARED BANDS; INFRARED INTENSITY; INFRARED SPECTRUM; MICROWAVE SPECTRUM; NORMAL COORDINATE; RAMAN ACTIVITIES; RAMAN AND INFRARED SPECTRA; RAMAN SPECTRUM; ROTATIONAL CONSTANTS; SCALING FACTORS; STABLE FORM; STANDARD ENTHALPY; STRUCTURAL PARAMETER; TEMPERATURE DEPENDENCIES; THEORETICAL STUDY; TRIPLE BONDS; VARIABLE TEMPERATURE; VIBRATIONAL ASSIGNMENT; VIBRATIONAL FREQUENCIES; XENON SOLUTIONS;

CALCULATIONS; CENTRIFUGATION; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; ENTHALPY; MICROWAVE SPECTROSCOPY; MICROWAVES; RAMAN SPECTROSCOPY; XENON;

INFRARED SPECTROSCOPY;

EID: 76949093754     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.12.046     Document Type: Article

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