MINDO/3-FP atom-in-molecule polarizabilities of TCNQ, TTF, TMPD, and of their radical ions
The MINDO/3-FP method was used to obtain molecular polarizabilities ..cap alpha.. and atom-in-molecule polarizabilities ..cap alpha../sub i/ for the neutral molecules 7,7,8,8-tetracyanoquinodimethane (TCNQ), tetrathiofulvalene (TTF), and N,N,N',N'-tetramethylparaphenylenediamine (TMPD), and their radical ions TCNQ/sup -/, TTF/sup +/, and TMPD/sup +/. Except for the direction perpendicular to the molecular plane, the ..cap alpha.. and the ..cap alpha../sub i/ describe fairly well the covalent bonding environment. The radical ions are more polarizable than their parent neutral molecules, but not spectacularly so. The ..cap alpha../sub i/ appear to be covalent bond polarizabilities, and are the largest for the atoms that lie on the longest molecular axis.
- Research Organization:
- Department of Chemistry, University of Mississippi, University, Mississippi 38677
- OSTI ID:
- 6616828
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 74:6
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
NITRILES
POLARIZABILITY
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
MOLECULAR IONS
RADICALS
CHARGED PARTICLES
ELECTRICAL PROPERTIES
IONS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory