Crystal Structure and Quantum Chemical Study of the 3-Benzyloxycarbonyl-1,3-thiazolidine-2-thione

Abstract

Abstract: The title compound was synthesized by reaction of benzyloxycarbonyl chloride and 1,3-thiazolidine-2-thione in the presence of Et₃N. The crystal structure was determined by Xray diffraction technique. The crystal is triclinic, space group P1 with a=0.6274(2) nm, b=0.7340(3) nm, c=1.2976(4) nm; α=100.73(3)°, β=94.53(3)°, γ=103.28(3)°, V=0.5667(3) nm³, Z=2. The >C=O and >C=O groups in the molecule are located in the same sides of C(4)-N-C(1) bonds with cis configuration. The electronic structure, the distribution of calculated net charges and bond orders, and the nature of the near frontier orbital were studied by PM3 molecular orbital method.

Key words: 3-Benzyloxycarbonyl-1,3-thiazolidine-2-thione, Crystalline structure, Electronic structure, Frontier orbital

CLC Number:

O641.12

TrendMD:

LI Ye-Zhi, GUO Chun-Xiao, HU Xue-Shan, DU Li-Ping, HUANG Hua-Min . Crystal Structure and Quantum Chemical Study of the 3-Benzyloxycarbonyl-1,3-thiazolidine-2-thione[J]. Chem. J. Chinese Universities, 1998, 19(7): 1144.

References

Related Articles 15

[1]	XIA Tian, WAN Jiawei, YU Ranbo. Progress of the Structure-property Correlation of Heteroatomic Coordination Structured Carbon-based Single-atom Electrocatalysts [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220162.
[2]	WANG Zumin, MENG Cheng, YU Ranbo. Doping Regulation in Transition Metal Phosphides for Hydrogen Evolution Catalysts [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220544.
[3]	TAN Lejian, ZHONG Xuanshu, WANG Jin, LIU Zongjian, ZHANG Aiying, YE Lin, FENG Zengguo. Low Critical Dissolution Temperature Behavior of β⁃Cyclodextrin and Its Application in the Preparation of β⁃Cyclodextrin Sheet Crystal with Ordered Nano⁃channel [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220405.
[4]	ZHUO Zengqing, PAN Feng. Progress of Key Electronic States in Lithium Ion Battery Materials Probed Through Soft X-ray Spectroscopy [J]. Chem. J. Chinese Universities, 2021, 42(8): 2332.
[5]	SHI Haihan,WU Xiangping,PENG Xinzhe,YU Guojing,DONG Chaoyang,JI Yaoyao,YANG Siwen,CHEN Junlin,WANG Jin,RAN Xueqin,YANG Lei,XIE Linghai,HUANG Wei. An Effective Method of Reducing the Internal Reorganization Energy Based on Windmill-like Grid Composed of Four Carbazoles^† [J]. Chem. J. Chinese Universities, 2020, 41(7): 1670.
[6]	SUN Guodong,WANG Xue,JIANG Guoliang,XU Zhiyong,LIU Hongmei. Effects of Gas Adsorption on Two Dimensional Metal-hexaiminobenzene Frameworks^† [J]. Chem. J. Chinese Universities, 2019, 40(5): 995.
[7]	ZHOU Hegen,JIN Hua,GUO Huirui,LIN Jing,ZHANG Yongfan. Electronic Structures and Optical Properties of Cu-based Semiconductors with Chalcopyrite-type Structure^† [J]. Chem. J. Chinese Universities, 2019, 40(3): 518.
[8]	ZHANG Zhaoyan,CHEN Hongshan. Theoretical Studies on the Zintl Crystals Assembled by Al₆ONa₂ Clusters ^† [J]. Chem. J. Chinese Universities, 2019, 40(11): 2354.
[9]	TIAN Linfei, ZHANG Chunhua, QU Ning, BI Yanting, ZHANG Hongxing, PAN Qingjiang. Theoretical Studies of Structural Design and Stability of Double-layered Sandwich-like Tetrapyrrolic Uranium Complexes^† [J]. Chem. J. Chinese Universities, 2018, 39(4): 749.
[10]	ZHAO Guozheng, FAN Rongrong, YAN Xilin, TANG Wei, TANG Mingfeng, JIA Jianfeng, WU Haishun. Periodic DFT Study on Structural Transformations of Crystalline Hydrazinium 5-Nitramino-3,4-dinitropyrazolate Under High Pressures^† [J]. Chem. J. Chinese Universities, 2018, 39(2): 292.
[11]	LI Tan, ZHANG Xiaochao, WANG Kai, LI Rui, FAN Caimei. First-principle Calculations on Electronic Structures and Optical Properties of α, β, γ, δ, ε, η-Bi₂ $O 3 †$ [J]. Chem. J. Chinese Universities, 2016, 37(5): 920.
[12]	CANG Yuping, CHEN Dong, YANG Fan, YANG Huiming. Theoretical Studies on Tetragonal, Monoclinic and Orthorhombic Distortions of Germanium Nitride Polymorphs^† [J]. Chem. J. Chinese Universities, 2016, 37(4): 674.
[13]	WANG Yan, ZHANG Xiaochao, ZHAO Lijun, ZHAO Xiaoxia, SHI Baoping, FAN Caimei. First Principles Calculations on Electronic Structures and Optical Absorption Properties of Non-metal Doped BiOCl^† [J]. Chem. J. Chinese Universities, 2014, 35(12): 2624.
[14]	ZHOU Bing, LIU Chuanlin, YANG Jiping, CHEN Gong, HUANG Pengcheng. Electronic Structure and Molecular Packing of Regiosymmetric Oligo(3-methylthiophenes)^† [J]. Chem. J. Chinese Universities, 2014, 35(12): 2593.
[15]	MENG Su-Ci, YIN Xiu-Lian, MA Jing, XIE Ji-Min. Theoretical Studies on Solvent Effects and Intermolecular Interactions of Organic π-Conjugated Ligand in Solutions [J]. Chem. J. Chinese Universities, 2012, 33(11): 2492.