Theory on Approximation Linear Combination of Unit Orbital--The Effect of Terminal Functional Groups on the Electronic Structures of Acetylene Systems

Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (5): 640.

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Theory on Approximation Linear Combination of Unit Orbital--The Effect of Terminal Functional Groups on the Electronic Structures of Acetylene Systems

Ye Yuan-jie¹, Tang Ao-qing(Au-chin Tang)²

1. Inst. of Biophys., Academia Sinica, Beijing, 100080;
2. Inst. of Them. Chem., Jilin Univ., Changchun

Received:1989-04-24 Online:1991-05-24 Published:1991-05-24

Abstract

Abstract: The quantum chemistry calculations are carried out on the polyacetylene systems with different terminal functional groups by the approximation method of the linear combination of unit or-bitals(LCUO). The results show that there are two kinds of different terminal functional groups which have different effects on the energy band structure of the polyyne-the halogen has little effect, and the terminal groups containing oxygen and nitrogen have a strong effect that are similar to the doping function.

Key words: Polyacetylene, Terminal functional groups, Energy band structure, Doping function

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Ye Yuan-jie, Tang Ao-qing(Au-chin Tang). Theory on Approximation Linear Combination of Unit Orbital--The Effect of Terminal Functional Groups on the Electronic Structures of Acetylene Systems[J]. Chem. J. Chinese Universities, 1991, 12(5): 640.

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Theory on Approximation Linear Combination of Unit Orbital--The Effect of Terminal Functional Groups on the Electronic Structures of Acetylene Systems

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