Quantum chemical calculations of intramolecular vibrational redistribution and energy transfer of dipeptides (GlyTyr and LeuTyr) and applications to the RRKM theory

Ling Yang*, Yingli Niu, Chao Yuan Zhu, Yuichi Fujimura, Ying Jen Shiu, Jian Guo Yu, Sheng Hsien Lin

*此作品的通信作者

研究成果: Article同行評審

3 引文 斯高帕斯(Scopus)

摘要

Recently the quantum chemistry program can provide the anharmonic potentials for polyatomic molecules and clusters. It makes the quantum calculation of intramlecular vibrational redistribution (IVR) rates and intramolecular vibrational energy transfer possible. In the present paper, we apply the adiabatic approximation method to treat these two intramolecular energy redistribution processes. Using this method, we calculate the IVR rates of the dipeptides (glycyl tyrosine (GlyTyr) and leucyl tyrosine (LeuTyr)) and their cation radicals from the high frequency modes to the low frequency modes. Our theoretical results of the IVR lifetimes of the high frequency modes, like C-H, N-H, and O-H stretching modes, for both GlyTyr and LeuTyr molecules and their cation radicals are about 1 ps, 10 ps, and 100 ps, respectively. It provides theoretical support for the claim that IVR takes place prior to dissociation and the IVR rates are determined by the functional group rather than the degrees of freedom of the system. Thus the Rice-Ramsperger-Kassel- Marcus (RRKM) theory is suitable for investigating the photodissociation process of dipeptides. In addition, the calculated intramolecular energy transfer rate from O-H stretching mode of the C-termius of dipeptides to N-H mode of N-terminus is close to IVR rate.

原文English
頁(從 - 到)974-985
頁數12
期刊Journal of the Chinese Chemical Society
60
發行號7
DOIs
出版狀態Published - 21 十月 2013

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