Density functional theory study of vibrational properties of the 3,4,9,10‐perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV‐vis spectra
Density functional theory study of vibrational properties of the 3,4,9,10‐perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV‐vis spectra
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DOI：
10.1002/qua.20712
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发表时间：
2005
影响因子：
2.2
通讯作者：
N. U. Zhanpeisov;S. Nishio;H. Fukumura
中科院分区：
文献类型：
--
作者：
N. U. Zhanpeisov;S. Nishio;H. Fukumura
对苝四甲酸二酐 (PTCDA) 及其通过用含 B-、N-、S- 和 Se 基团替换两个酸酐醚基团进行修饰的潜在衍生物以及苝单体和二聚体结构进行了 B3LYP/6-31G* 水平的密度泛函计算。将预测的 PTCDA 红外 (IR) 和拉曼光谱特性与观测到的实验光谱和可用的理论数据进行了比较。此外，还提出了用氘同位素替换所有 H 原子对 PTCDA 拉曼和红外光谱的同位素效应，以及基于时间相关 DFT 方法的结果估计的 PTCDA 及其修饰衍生物的 UV-vis 性质。结果表明，聚萘薄膜的形成强烈影响前体 PTCDA 的理论预测红外、拉曼和紫外-可见光谱。 © 2005 Wiley periodicals, Inc. Int J Quantum Chem，2005
Density functional calculations at the B3LYP/6-31G* level were performed for perylene tetracarboxylic dianhydride (PTCDA) and its potential derivatives modified by replacing the two anhydride ether groups with B-, N-, S-, and Se-containing groups, as well as for perylene monomer and dimer structures. The predicted infrared (IR) and Raman spectroscopic properties of PTCDA have been compared with the observed experimental spectra and available theoretical data. In addition, the isotope effect on the Raman and IR spectra of PTCDA by the replacement of all H atoms by deuterium isotopes, as well as the estimated UV-vis properties of PTCDA and its modified derivatives, based on the results of the time-dependent DFT method have been also presented. It was shown that the formation of polyperinaphthalene films affects strongly the predicted theoretically IR, Raman and UV-vis spectra of the precursor PTCDA. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005