[羟基苯醌的振动频率研究]
[Vibrational frequencies study of the hydroxy-benzoquinones].
作者信息
Sun Y, Yang R, Zhang H, Yang Q
机构信息
Department of Chemistry, Fuzhou University, 350002 Fuzhou.
出版信息
Guang Pu Xue Yu Guang Pu Fen Xi. 2000 Dec;20(6):790-2.
PMID:12938470
Abstract
In this paper, we report the Ab initio calculation and experimental investigation of the vibrational frequencies of 4,5-dihydroxy-1,2-benzoquinone and 2,5-dihydroxy-1,4-benzoquinone. The main IR and Raman absorption bands of them have been assigned, learned from other strong points to offset one weakness, by combination the program Gaussian 94 and MOPAC. The difference in absorption bands between them has been discussed.
摘要
在本文中，我们报道了对4,5 - 二羟基 - 1,2 - 苯醌和2,5 - 二羟基 - 1,4 - 苯醌振动频率的从头计算和实验研究。通过结合高斯94程序和MOPAC程序，我们对它们的主要红外和拉曼吸收带进行了归属，取长补短，同时讨论了它们吸收带之间的差异。
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