TY - JOUR
T1 - Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method
AU - Pomogaeva, Anna
AU - Gu, Feng Long
AU - Imamura, Akira
AU - Aoki, Yuriko
PY - 2010/3
Y1 - 2010/3
N2 - The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band structures and local densities of states were extracted from ab initio calculations of electronic structure of the 15 units' oligomers. Static electric (hyper)polarizabilities were studied by the elongation finite-field method.
AB - The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band structures and local densities of states were extracted from ab initio calculations of electronic structure of the 15 units' oligomers. Static electric (hyper)polarizabilities were studied by the elongation finite-field method.
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U2 - 10.1007/s00214-009-0576-2
DO - 10.1007/s00214-009-0576-2
M3 - Article
AN - SCOPUS:77949263083
VL - 125
SP - 453
EP - 460
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 3-6
ER -