TY - JOUR
T1 - Design of novel donor-acceptor polymers with low bandgaps
AU - Bakhshi, A. K.
AU - Yamaguchi, Yoichi
AU - Ago, Hiroki
AU - Yamabe, Tokio
N1 - Funding Information:
This work was partially supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture, A.K.B. is grateful to both the Indian National Science Academy (INSA) and the Japanese Society for the Promotion of Science (JSPS) for the award of a Visiting Fellowship. He also thanks Panjab University for the grant of duty leave for this visit. A.K.B. is also very grateful to Professors K. Fukui and T. Yamabe for their kind invitation and their warm hospitality during his stay in Kyoto.
PY - 1996/5/15
Y1 - 1996/5/15
N2 - Quantum chemical results on the electronic and geometric structures of some novel donor-acceptor polymers containing alternating electron-donating group X (X = CH2, SiH2 or GeH2) and electron-accepting group Y (Y=>C=CH2, >C=O, >C=CF2 or >C=C(CN)2) along the conjugated cis-polyacetylene backbone, obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation, are reported. The optimized geometries of the polymers show a strong dependence on the nature of the electron-donating group X. Polymers derived from X = CH2 or GeH2 and Y=>C=C(CN)2 are predicted to have bandgap values of less than 1 eV. An analysis of their π-bond order data and the patterns of their frontier orbitals shows these two polymers to have quinoid-like electronic structures, in contrast to the benzenoid-like electronic structures for the rest of the polymers.
AB - Quantum chemical results on the electronic and geometric structures of some novel donor-acceptor polymers containing alternating electron-donating group X (X = CH2, SiH2 or GeH2) and electron-accepting group Y (Y=>C=CH2, >C=O, >C=CF2 or >C=C(CN)2) along the conjugated cis-polyacetylene backbone, obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation, are reported. The optimized geometries of the polymers show a strong dependence on the nature of the electron-donating group X. Polymers derived from X = CH2 or GeH2 and Y=>C=C(CN)2 are predicted to have bandgap values of less than 1 eV. An analysis of their π-bond order data and the patterns of their frontier orbitals shows these two polymers to have quinoid-like electronic structures, in contrast to the benzenoid-like electronic structures for the rest of the polymers.
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U2 - 10.1016/0379-6779(96)80178-0
DO - 10.1016/0379-6779(96)80178-0
M3 - Article
AN - SCOPUS:0030142491
VL - 79
SP - 115
EP - 120
JO - Synthetic Metals
JF - Synthetic Metals
SN - 0379-6779
IS - 2
ER -