Vibrational analysis, conformational stability, force constants, barriers to internal rotations, RHF, MP2 and DFT calculations of trans,trans-2,4- hexadiene

Journal of Raman Spectroscopy

Volumn 35, Issue 10, 2004, Pages 869-878

  Mohamed, Tarek A ^a   Abo Aly, Mohamed M ^b  

^a Assiut Branch   (Egypt)

^b Ain Shams University   (Egypt)

Author keywords

ab initio calculations; Barriers to internal rotation; trans,trans 2,4 hexadiene; Vibrational assignments; Vibrational spectra

Indexed keywords

CONFORMATIONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; VIBRATIONAL SPECTRA; VIBRATIONS (MECHANICAL);

AB INITIO CALCULATIONS; BARRIERS TO INTERNAL ROTATIONS; BASIS SETS; CONFORMATIONAL STABILITIES; FORCE CONSTANTS; HEXADIENE; MP2 CALCULATIONS; TRANS,TRANS-2,4-HEXADIENE; VIBRATIONAL ANALYSIS; VIBRATIONAL ASSIGNMENT;

RAMAN SCATTERING;

2,4 HEXADIENE; ALKADIENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; INFRARED RADIATION; KINETICS; QUANTUM CHEMISTRY; QUANTUM MECHANICS; RAMAN SPECTROMETRY; VIBRATION;

EID: 6944243793     PISSN: 03770486     EISSN: None     Source Type: Journal    
DOI: 10.1002/jrs.1227     Document Type: Article

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