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author:

Fu, W.-W. (Fu, W.-W..) [1] | Zhou, L.-X. (Zhou, L.-X..) [2] | Wan, H.-P. (Wan, H.-P..) [3]

Indexed by:

Scopus PKU CSCD

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.

Keyword:

Correlation effect; Dispersion effect; First hyperpolarizability; Solvent effect

Community:

  • [ 1 ] [Fu, W.-W.]Coll. of Chem. and Chem. Engineering, Fuzhou University, Fuzhou 350002, China
  • [ 2 ] [Zhou, L.-X.]Coll. of Chem. and Chem. Engineering, Fuzhou University, Fuzhou 350002, China
  • [ 3 ] [Zhou, L.-X.]Department of Chemistry, Jinan University, Guangzhou 510632, China
  • [ 4 ] [Wan, H.-P.]Coll. of Chem. and Chem. Engineering, Fuzhou University, Fuzhou 350002, China
  • [ 5 ] [Wan, H.-P.]Department of Chemistry, Jinan University, Guangzhou 510632, China

Reprint 's Address:

  • 周立新

    [Zhou, L.-X.]Coll. of Chem. and Chem. Engineering, Fuzhou University, Fuzhou 350002, China

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Source :

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

Cited Count:

WoS CC Cited Count:

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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