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Abstract:
We have calculated the first hyperpolarizabilities of four squaric acid homologue molecules: 3,4-dithiohydroxy-3-cyclobutene-1,2-dione (OSSQ), 3,4-dithiohydroxy-3-cyclobutene-1, 2-dithione (SSSQ), 3,4-dithiohydroxy-3- cyclobutene-1,2-diselenone (SeSSQ) and 3,4-dithiohydroxy-3-cyclobutene-1,2- ditellurone (TeSSQ). The correlation effect was investigated at the second-order Møller-Plesset (MP2) perturbation and density functional theory (DFT) levels. The frequency dispersion and solvent effect were considered to compare the theoretical values with the experimental observations. Based on all of these studies, it is worthy to point out that the heavy atom effect discovered for furan homologues is an influence on the first hyperpolarizabilities of squaric acid homologues.
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Jiegou Huaxue
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2004
Issue: 5
Volume: 23
Page: 480-485
0 . 7 3 4
JCR@2004
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
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SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
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