Conformational stability of allyl alcohol from temperature dependent infrared spectra of rare gas solutions, ab initio calculations, r0 structural parameters, and vibrational assignment

Journal of Molecular Structure

Volumn 922, Issue 1-3, 2009, Pages 114-126

  Durig, James R ^a   Ganguly, Arindam ^a   Defrawy, Ahmed M El ^a   Zheng, Chao ^a   Badawi, Hassan M ^b   Herrebout, W A ^c   Veken, B J van der ^c   Guirgis, Gamil A ^d   Gounev, Todor K ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

^c UNIVERSITY OF ANTWERP   (Belgium)

^d School of Business   (United States)

Author keywords

Ab initio calculations; Allyl alcohol; Conformational stability; Infrared spectrum; Xenon and krypton solutions

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; DISSOLUTION; ENTHALPY; FARM BUILDINGS; KRYPTON; LIQUIDS; MICROWAVES; POLARIZATION; ROTATION; SPECTRUM ANALYSIS; STABILITY; XENON;

AB INITIO CALCULATIONS; AB INITIO MP2; ALLYL ALCOHOL; AMBIENT TEMPERATURES; B3LYP METHODS; BASIS SETS; CONFORMATIONAL STABILITY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DEPOLARIZATION RATIOS; DOUBLE BONDS; ENTHALPY DIFFERENCES; HARMONIC FORCE FIELDS; HEAVY ATOMS; INFRARED INTENSITIES; INFRARED SPECTRUM; LIQUID XENONS; MICROWAVE DATUM; OH GROUPS; OPTIMIZED GEOMETRIES; RAMAN ACTIVITIES; RARE GAS; RELATIVE POSITIONS; RELATIVE STABILITIES; ROTAMER; ROTATIONAL CONSTANTS; SINGLE BONDS; STABLE CONFORMERS; STRUCTURAL PARAMETERS; TEMPERATURE DEPENDENT INFRARED; VARIABLE TEMPERATURES; VIBRATIONAL ASSIGNMENTS; VIBRATIONAL FREQUENCIES;

INFRARED SPECTROSCOPY;

EID: 61849184366     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.01.014     Document Type: Article

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