MINDO/3-FP atom-in-molecule polarizabilities of TCNQ, TTF, TMPD, and of their radical ions

Journal Article · Sun Mar 15 04:00:00 EST 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.441499· OSTI ID:6616828

Metzger, R M

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), Journal Name: J. Chem. Phys.; (United States) Vol. 74:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CHARGED PARTICLES
ELECTRICAL PROPERTIES
IONS
MOLECULAR IONS
NITRILES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHYSICAL PROPERTIES
POLARIZABILITY
RADICALS