Detailed theoretical investigation on ESIPT process of pigment yellow 101

doi:10.1039/c6ra11140h

	Detailed theoretical investigation on ESIPT process of pigment yellow 101
	Zhang, Meixia 2; Zhou, Qiao 2; Du, Can 2; Ding, Yong 1,2; Song, Peng 1,2,3
刊名	RSC ADVANCES
	2016
卷号	6 期号:64 页码:59389-59394
ISSN号	2046-2069
DOI	10.1039/c6ra11140h
文献子类	Article
英文摘要	Based on density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, the detailed excited state intramolecular proton transfer (ESIPT) mechanism of 2,2'-dihydroxy-1,1'-naphthalazine (P.Y. 101) has been investigated theoretically. Unlike previous theoretical investigation of P.Y. 101, our calculated results not only reproduce the absorption and fluorescence spectra reported in the previous experiment, but also were completed with considering solvent effect. It further demonstrates that the TDDFT theory we adopted is very reasonable and effective. The calculations of main bond lengths and bond angles involving in the hydrogen bondings (O-1-H-2 center dot center dot center dot N-3 and O-4-H-5 center dot center dot center dot N-6) as well as the infrared vibrational spectra and as well as the calculated hydrogen bonding energies demonstrated the intramolecular hydrogen bond was strengthened in the S-1 state. In addition, qualitative and quantitative intramolecular charge transfer based on the frontier molecular orbitals provided the possibility of the ESIPT reaction. The potential energy surfaces of ground state and the first excited state have been constructed to illustrate the ESIPT mechanism. Based on our calculations, the equilibrium ESIPT process exists in the S-1 state. And after the radiative transition, reversed GSIPT can also occur in the S-0 state.
WOS关键词	INTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; ELECTRONICALLY EXCITED-STATES ; ANISOTROPIC DIELECTRICS ; TRANSFER MECHANISMS ; FLUORESCENCE PROBE ; RAMAN-SPECTROSCOPY ; CHARGE-TRANSFER ; TD-DFT ; PIGMENT-YELLOW-101
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000379350100066
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170404]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Ding, Yong; Song, Peng
作者单位	1.Liaoning Univ, Liaoning Key Lab Semicond Light Emitting & Photoc, Shenyang 110036, Peoples R China 2.Liaoning Univ, Dept Chem, Shenyang, Peoples R China 3.Chinese Acad Sci, Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Meixia,Zhou, Qiao,Du, Can,et al. Detailed theoretical investigation on ESIPT process of pigment yellow 101[J]. RSC ADVANCES,2016,6(64):59389-59394.
APA	Zhang, Meixia,Zhou, Qiao,Du, Can,Ding, Yong,&Song, Peng.(2016).Detailed theoretical investigation on ESIPT process of pigment yellow 101.RSC ADVANCES,6(64),59389-59394.
MLA	Zhang, Meixia,et al."Detailed theoretical investigation on ESIPT process of pigment yellow 101".RSC ADVANCES 6.64(2016):59389-59394.