Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity

doi:10.1021/acs.jpca.0c03166

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	Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity
	Liu, Zeyu; Tian, Ziqi; Lu, Tian; Hua, Shugui
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2020
卷号	124 期号:27 页码:5563-5569
关键词	DENSITY-FUNCTIONAL THEORY ZETA VALENCE QUALITY GAUSSIAN-BASIS SETS 1ST HYPERPOLARIZABILITY EXCITATION-ENERGIES OPTICAL PROPERTIES APPROXIMATION ABSORPTION PARAMETERS CRYSTAL
DOI	10.1021/acs.jpca.0c03166
英文摘要	Inspired by a previous experimental study on the first-order hyperpolarizabilities of 1,3-thiazolium-5-thiolates mesoionic compounds using the hyper-Rayleigh scattering technique, we theoretically investigated the UV-vis absorption spectra and every-order polarizabilities of these mesoionic molecules. Based on the fact that the photophysical and nonlinear properties observed in the experiment can be perfectly replicated, our theoretical calculations explored the essential characteristics of the optical properties of the mesoionic compounds with different electron-donating groups at the level of electronic structures through various wave function analysis methods. The influence of the electron-donating ability of the donor on the optical properties of the molecules and the contribution of the mesoionic ring moiety to their optical nonlinearity are clarified, which have not been reported by any research so far. This work will help people understand the nature of optical properties of mesoionic-based molecules and provide guidance for the rational design of molecules with excellent photoelectric performance in the future.
学科主题	Chemistry ; Physics
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20661]
专题	2020专题
作者单位	Liu, ZY (corresponding author), Jiangsu Univ Sci & Technol, Coll Biotechnol, Zhenjiang 212018, Jiangsu, Peoples R China.
推荐引用方式 GB/T 7714	Liu, Zeyu,Tian, Ziqi,Lu, Tian,et al. Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2020,124(27):5563-5569.
APA	Liu, Zeyu,Tian, Ziqi,Lu, Tian,&Hua, Shugui.(2020).Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity.JOURNAL OF PHYSICAL CHEMISTRY A,124(27),5563-5569.
MLA	Liu, Zeyu,et al."Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity".JOURNAL OF PHYSICAL CHEMISTRY A 124.27(2020):5563-5569.