Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics

doi:10.1038/s41598-020-74872-6

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	Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics
	Wang, Shaoqing
刊名	SCIENTIFIC REPORTS
	2020-10-21
卷号	10 期号:1 页码:14
ISSN号	2045-2322
DOI	10.1038/s41598-020-74872-6
通讯作者	Wang, Shaoqing(sqwang@imr.ac.cn)
英文摘要	Vibrational assignment, which establishes the correspondence between vibrational modes and spectral frequencies, is a key step in any spectroscopic study. Due to the lack of experimental technique to directly observe the thermal vibration of atoms, the assignment is usually done by empirical trial-and-error method with considerable uncertainty. Here we demonstrate a successful study of intrinsic molecular vibration property based on first-principles molecular dynamics trajectory. A unified approach for calculating and assigning vibrational frequencies is developed and applied to solve some historical issues of benzene vibration. As a major achievement, the experimental frequencies of benzene a(2g) and b(2u) vibrations are reassigned, which breaks a deadlock in contemporary spectroscopic science and removes a cloud over the application of density-functional theory in organic chemistry. This work paves the way for the comprehensive realization of the first-principles spectroscopic research, and provides crucial clues to solve the century-old problems of Kekule resonance, pi -deformation, and aromaticity.
资助项目	SYNL Basic Frontier & Technological Innovation Research Project[L2019R10] ; National Key R&D Program of China[2016YFB0701302] ; CAS Frontier Science Research Project[QYZDJ-SSW-JSC015] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
WOS研究方向	Science & Technology - Other Topics
语种	英语
出版者	NATURE RESEARCH
WOS记录号	WOS:000585143800008
资助机构	SYNL Basic Frontier & Technological Innovation Research Project ; National Key R&D Program of China ; CAS Frontier Science Research Project ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/141241]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, Shaoqing
作者单位	Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Wang, Shaoqing. Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics[J]. SCIENTIFIC REPORTS,2020,10(1):14.
APA	Wang, Shaoqing.(2020).Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics.SCIENTIFIC REPORTS,10(1),14.
MLA	Wang, Shaoqing."Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics".SCIENTIFIC REPORTS 10.1(2020):14.