Heavy Atom Effect on the First Hyperpolarizabilities of Squaric Acid Homologues Studied by Ab Initio and DFT Methods |
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| Authors: | FU Wei-Wei ZHOU Li-xin WAN Hua-Ping |
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| Affiliation: | 1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
2. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China;Department of Chemistry, Jinan University, Guangzhou 510632, China |
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| Abstract: | We have calculated the first hyperpolarizabilities of four squaric acid homologuemolecules: 3,4-dithiohydroxy-3-cyclobutene-l,2-dione (OSSQ), 3,4-dithiohydroxy-3-cyclobutene-l,2-dithione (SSSQ), 3,4-dithiohydroxy-3-cyclobutene-1,2-diselenone (SeSSQ) and 3,4-dithiohydroxy-3-cyclobutene-l,2-ditellurone (TeSSQ). The correlation effect was investigated at the second-orderMoller-Plesset (MP2) perturbation and density functional theory (DFF) levels. The frequency disper-sion and solvent effect were considered to compare the theoretical values with the experimentalobservations. Based on all of these studies, it is worthy to point out that the heavy atom effect dis-covered for furan homologues is an influence on the first hyperpolarizabilities of squaric acidhomologues. |
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| Keywords: | first hyperpolarizability correlation effect dispersion effect solvent effect |
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