CAS Calculations on the Ground and Low-lying Excited States of Ethylthio Radical, Cation and Anion

Chem. J. Chinese Universities

• 研究论文 • Previous Articles Next Articles

CAS Calculations on the Ground and Low-lying Excited States of Ethylthio Radical, Cation and Anion

LI Bu-Tong¹, WEI Zi-Zhang¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
2. College of Chemical Engineering and Material, Heilongjiang University, Harbin 150080, China

Received:2006-03-31 Revised:1900-01-01 Online:2007-10-10 Published:2007-10-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: The quantum calculations at CASPT2/CASSCF level were performed for the low-lying excited states of the ethylthio radical, cation and anion. In C_s point group geometry, total twelve electronic states were optimized at CASSCF level and the frequencies analyses were performed for these three molecules. The single point energy corrections were carried out at CASPT2 level. The adiabatic ionization energies and the electron affinity energies were obtained through the comparison between the energies of the ground state of the radical and those of the corresponding ions were made. All results obtained are consistent with the available data from the literatures.

Key words: CASPT2, Excited state, SCH₂CH₃

CLC Number:

O641

TrendMD:

LI Bu-Tong¹, WEI Zi-Zhang¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, SUN Chia-Chung¹. CAS Calculations on the Ground and Low-lying Excited States of Ethylthio Radical, Cation and Anion[J]. Chem. J. Chinese Universities, doi: .

[1]	PENG Qin, FANG Yeguang, ZHANG Tengshuo, CUI Ganglong, FANG Weihai. Theoretical Study on the Excited State Properties and Photophysical Mechanism of Selenothymine and Adenine Base Pairs in DNA Environment [J]. Chem. J. Chinese Universities, 2021, 42(7): 2136.
[2]	TENG Yunyang, QU Zexing, ZHOU Zhongjun, HUANG Xuri. Theoretical Study on Photoinduced Stepwise Dearomatization of Benzenoid Arenes with Different States [J]. Chem. J. Chinese Universities, 2021, 42(3): 752.
[3]	WEI Xin, DENG Yaoliang, ZHENG Xuming, ZHAO Yanying. Ground Structure and Excited State Proton Transfer Reaction of 2-Aminobenzothiazole [J]. Chem. J. Chinese Universities, 2019, 40(8): 1679.
[4]	LI Xueying, CHEN Yanming, CUI Na, ZHANG Wanyu, WANG Zhiming. Excited State Intramolecular Proton Transfer of Salicylaldehyde Derivatives and Its Application in Fluorescent Probe Field^† [J]. Chem. J. Chinese Universities, 2017, 38(3): 448.
[5]	SONG Yanli, LIU Yajun. Spin-orbit Coupling ab initio Investigation on the Photolysis Mechnism of CH₂BrI^† [J]. Chem. J. Chinese Universities, 2015, 36(11): 2163.
[6]	HAN Juan, SHEN Lin, FANG Wei-Hai. Calculations of Energy Transfer Rate Based on the Electronic Structure Theory [J]. Chem. J. Chinese Universities, 2012, 33(10): 2275.
[7]	XU Zong-Ping, ZHAO Yan-Ying, WANG Hui-Gang, ZHENG Xu-Ming. Resonance Raman Spectroscopic and Density Functional Theory Investigations of Excited State Structural Dynamics of 2-Acetyl-1-methylpyrrole(2-Ac-NMP) and Its Solvent Effect [J]. Chem. J. Chinese Universities, 2012, 33(04): 772.
[8]	ZHANG Jian-Po, JIN Li*, ZHANG Hong-Xing, BAI Fu-Quan. Structures and Spectroscopic Properties of Highly Efficient Luminescence Material Cationic [(C^N)2IrL]+ Complexes [J]. Chem. J. Chinese Universities, 2011, 32(12): 2885.
[9]	WANG Feng-Yun, WANG Su-Fan*, HUANG Yu-Cheng, YE Shi-Yong, ZHOU Tao. Theoretical Investigation on the Configuration and Photochemical Properties for Zinc-indigo Complex [J]. Chem. J. Chinese Universities, 2009, 30(6): 1168.
[10]	YUAN Yan-Jie, HE Rong-Xing, WANG Hui, LI Ming*. Theoretical Studies on Electronic Structures and Spectra Properties of Amino 2-(2′-Hydroxyphenyl)benzoxazole Derivatives [J]. Chem. J. Chinese Universities, 2009, 30(5): 992.
[11]	JIANG Jie, MENG Su-Ci, MA Jing^*. Electronic Structures of Di(thienylene vinylene) of Ground and Excited States: Vinylene- and Ring-Substitution Effects [J]. Chem. J. Chinese Universities, 2009, 30(2): 370.
[12]	ZHOU Xin¹, MENG Xuan-Yu¹, LI Ming-Xia², PAN Qing-Jiang², ZHANG Hong-Xing¹*. Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(6): 1239.
[13]	WEI Zi-Zhang¹, LI Bu-Tong¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*. Theoretical Study on the Low-lying Electronic States and Ionization Spectra of Fluorine Nitrate [J]. Chem. J. Chinese Universities, 2008, 29(3): 611.
[14]	JIAO Yu-Qiu¹, PAN Qing-Jiang^1,2, ZHANG Hong-Xing¹*. Theoretical Study of Excited States Properties of Phenyl Modified [Au(PH₃)]⁺ [J]. Chem. J. Chinese Universities, 2008, 29(2): 389.
[15]	WEI Zi-Zhang, WANG Gui-Chang, BU Xian-He*. Theoretical Studies on Electronic Structures and Spectroscopic Properties of Cyclometalated Iridium(Ⅲ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(12): 2393.

CAS Calculations on the Ground and Low-lying Excited States of Ethylthio Radical, Cation and Anion

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments