Optical activity in conformationally flexible molecules: A theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 1041-1057

  Crawford, T Daniel ^a   Allen, Wesley D ^b  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

Ab initio methods; Chirality; Conformational flexibility; Optical rotation; Vibrational averaging

Indexed keywords

1-BUTENE; AB INITIO METHODS; ALGEBRAIC METHOD; AVERAGING METHOD; BARRIER HEIGHTS; BOLTZMANN; BOLTZMANN METHODS; CHIRAL MOLECULE; CHIROPTICAL PROPERTIES; CONFORMATIONAL FLEXIBILITY; COUPLED CLUSTERS; DENSITY FUNCTIONALS; DIRECT ANALYSIS; FLEXIBLE MOLECULES; INTRINSIC REACTION COORDINATE; LARGE DEVIATIONS; LARGE-AMPLITUDE MOTION; MINIMUM-ENERGY STRUCTURES; ONE-DIMENSIONAL; OPTICAL ACTIVITY; RELATIVE ENERGIES; RIGOROUS APPROACH; SPECIFIC ROTATIONS; TEST CASE; THEORETICAL STUDY; TORSIONAL POTENTIALS; TRANSITION STATE; VIBRATIONAL AVERAGING; VIBRATIONAL LEVELS; VIBRATIONAL WAVE FUNCTIONS; ZERO-POINT;

BUTENES; CHIRALITY; ENANTIOMERS; EQUATIONS OF MOTION; HYDROCARBONS; LIGHT TRANSMISSION; LITHIUM BATTERIES; MOLECULES; NUMERICAL METHODS; OPTICAL ROTATION; ROTATION; SCHRODINGER EQUATION; STEREOCHEMISTRY; SULFUR COMPOUNDS; WAVE FUNCTIONS;

CONFORMATIONS;

EID: 68249141554     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970902729277     Document Type: Article

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