Quantum chemical calculation studies on 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide
| Autor: | Rongqing Li, LiLi Zhang, ZiJing Cai, PuSu Zhao |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
chemistry.chemical_classification
Denticity Absorption spectroscopy Double bond Chemistry Condensed Matter Physics Ion Computational chemistry Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Physical chemistry Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Solvent effects Natural bond orbital |
| Zdroj: | Structural Chemistry. 18:325-330 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-007-9146-1 |
| Popis: | 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-(1-phenylethylidene) thiosemicarbazide. The calculated results show that the sulfur atom and all of the nitrogen atoms have bigger negative charges and that they are the potential sites to react with the metallic ions, which make the title compound a multidentate ligand. The coordination ability of the sulfur atom and the nitrogen atom of C=N double bond increases with the increase of 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 has also been carried out with the PM3 semi-empirical method, resulting in the molecular hyperpolarisability is 5.477×10−30 esu. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink