TY - JOUR
T1 - Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion
AU - Krogh-Jespersen, Karsten
AU - Ratner, Mark A.
N1 - Funding Information:
We are indebted to Professor M. Goldstein of the EZRA Courant Computer center foi a generous grant of computer time. We‘ are grateful to R. van Duyne, B.A. Scott, B.D. Silverman and J. Torrance for helpful and enlightening distiussions. We are grateful to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research; and to the referee for his comments.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
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.
UR - http://www.scopus.com/inward/record.url?scp=49549132422&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=49549132422&partnerID=8YFLogxK
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 -