TY - JOUR
T1 - Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion
AU - Krogh-Jespersen, Karsten
AU - Ratner, Mark A.
PY - 1976/4/1
Y1 - 1976/4/1
N2 - Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.
AB - Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.
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U2 - 10.1016/0009-2614(76)85211-6
DO - 10.1016/0009-2614(76)85211-6
M3 - Article
AN - SCOPUS:49549132422
VL - 39
SP - 123
EP - 127
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1
ER -