QTAIM investigation of the electronic structure and large raman scattering intensity of bicyclo-[1.1.1]-pentane

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 13149-13157

  Dawes, Richard ^a   Dwyer, Jason R ^b   Qu, Weixing ^c,d   Gough, Kathleen M ^c  

^a MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (United States)

^b UNIVERSITY OF RHODE ISLAND   (United States)

^c UNIVERSITY OF MANITOBA   (Canada)

^d Manitoba Water Stewardship   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BASINS; ATOMIC MOMENTS; BASIS SETS; BICYCLIC STRUCTURE; C-H BOND; DENSITY DIFFERENCE; ELECTRON DENSITIES; ELECTRONIC CHARGE DENSITY; EXPERIMENTAL DATA; HIGHLY STRAINED; IN-PLANE; MOLECULAR FRAMEWORKS; MOLECULAR POLARIZABILITIES; NUMERICAL INTEGRATIONS; POLARIZABILITIES; RAMAN INTENSITIES; RAMAN SCATTERING INTENSITY; RING STRAINS; SATURATED HYDROCARBONS; SCATTERING INTENSITY; STERIC HINDRANCES; STRINGENT REQUIREMENT; STRUCTURAL DESCRIPTORS;

ATOMS; CARRIER CONCENTRATION; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ION EXCHANGE; POLARIZATION; PROPANE; RAMAN SCATTERING; SCATTERING;

PARAFFINS;

BICYCLO COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY; RAMAN SPECTROMETRY;

BICYCLO COMPOUNDS; ELECTRONS; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN;

EID: 80855156883     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp205658z     Document Type: Article

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