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Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide

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Abstract

Ab initio calculations of the structure, atomic charges, natural bond orbital, and thermodynamic functions have been performed at HF/6-311G∗∗ and B3LYP/6-311G∗∗ levels of theory for the title compound of 4-phenyl-1-(propan-2-ylidene)thiosemicarbazide. The calculated results show that the sulfur atom and all of the nitrogen atoms have bigger negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a multidentate ligand. The coordination ability of the sulfur atom and the nitrogen atom of C=N double bond will increase with the increase of the polarity of the solvent. Electronic absorption spectra have been calculated by time-dependent density functional theory (TD-DFT) method. The calculation of the second-order optical nonlinearity also has been carried out, and the molecular hyperpolarizability is 3.068×10−30 esu.

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Authors and Affiliations

  1. New Materials and Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong, 266042, P. R. China

    Fang Fang Jian, Pu Su Zhao, Zheng Shuai Bai & Lan Zhang

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  1. Fang Fang Jian
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  2. Pu Su Zhao
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  3. Zheng Shuai Bai
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  4. Lan Zhang
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Correspondence to Pu Su Zhao.

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Jian, F.F., Zhao, P.S., Bai, Z.S. et al. Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide. Struct Chem 16, 635–639 (2005). https://doi.org/10.1007/s11224-005-8254-z

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  • DOI: https://doi.org/10.1007/s11224-005-8254-z

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