Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (5): 767.
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HUO Yu-Qiu, SU Zhong-Min, HUANG Zong-Hao, WANG Xiu-Jun, WANG Rong-Shun
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Abstract: The quantum chemistry CNDO/2 method introduced with external electric field perturbation is used to calculate the energies and the electronic polarizability of polyacene homologue (C4n+2,H2n+4).The results indicate that the polarizabilities of total and л electrons in crease with the increasing of the ring numbers, but the increasing rate reduces gradually.When n is large enough, the increasing rate tends to be a constant.The increasing rate of polarizability along the direction of molecular chain is much larger than that along other directions.The increasing rate of л electronic polarizability is generally higher than that of the total one.The stability laws of polyacene homologue are: the stability of the trans-type is about the same as that of the cis-type.Both of them are more stable that the average-bond type.The energies of all systems.decrease when the length of molecular chains are gradually increased.The decreasing values reduce a little with the increasing of the length of molecular chains.
Key words: Polyacene, Electronic polarizability, External electric field perturbation
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HUO Yu-Qiu, SU Zhong-Min, HUANG Zong-Hao, WANG Xiu-Jun, WANG Rong-Shun . Studies on Changing Regulations of the Electronic Polarizability and the Stability of Polyacence Homologue[J]. Chem. J. Chinese Universities, 1997, 18(5): 767.
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http://www.cjcu.jlu.edu.cn/EN/Y1997/V18/I5/767