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On the electronic structures and spectroscopic properties of polyyne and its derivatives
Author(s) -
Yao Shujuan,
Zhou Chenggang,
Wu Jinping,
Li Jiaye,
Han Bo,
Cheng Hansong
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21697
Subject(s) - zindo , chemistry , electronic structure , oligomer , density functional theory , monomer , polymer , computational chemistry , photochemistry , chemical physics , polymer chemistry , molecule , organic chemistry
We present a theoretical study on the electronic structure and spectroscopic properties of polyyne and its derivatives using periodic density functional theory study and semiempirical ZINDO/s methods. The electronic density of states were calculated, which indicates that polyyne behaves like a semiconductor and the insertion of aromatic groups into the polymer chain gives rise to significant metallic characters in the materials. The vibrational and UV–vis spectra of polyyne and its derivatives were simulated using a monomer or oligomer model. The effects of aromatic insertion into polyyne chain on their electronic and spectroscopic properties were discussed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008