|Table of Contents|

Theoretical Investigation of Molecular First-Order Hyperpolarizability of Diphenyl Ether Derivatives(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2008年01期
Page:
79-83
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Investigation of Molecular First-Order Hyperpolarizability of Diphenyl Ether Derivatives
Author(s):
Wang Juanjuan1; Zhu Xiaolei2; Chen Kai3; Shao Jingling2
( 1. S choo l ofC hem istry and Environm en ta lS cien ce, Nan jing Norma lU n ivers ity, Nan jing 210097, Ch ina)
( 2. C ollege ofCh em istry and Chem icalEng ineering, N an jing Un iversity ofT echnology, Nan jing 210009, Ch ina)
( 3. Departm ent ofC hem istry, N an jing X iaozhuang Col lege, Nan jing 210097, C hina)
Keywords:
d ipheny l e ther der ivative;  nonlinear optics;  first hyperpo la rizability;  H F /6- 31G( d) / /TDH F/6- 31G( d)
PACS:
O621.1
DOI:
-
Abstract:
The dipheny l ether derivatives studied a re the oxygen br idged m o lecu les. Thesem o lecules be long to the tw od im ensiona l charge transfer system s because they have two D- P- A ax is and B xx x /B yx x < 1. The first hyperpolar izab i-l ities o f thesem o lecules are computed at theHF /6- 31G( d) / /TDHF /6- 31G ( d) leve.l There is an approx im ate ly linear re lationship be tw een the ca lculated va lues and available exper im enta l va lues. The results dem onstra te tha t thesem olecu la r structures are asymm etric. It is found from theNBO ana lysis that the substituents and the oxygen atom have sign ifican t effect on the mo lecu la r first hyperpo lar izab ility. The first hyperpo la r-i zability B o f tw o-dim ens iona l charge-transferm olecules are about 10- 29 esu. H ow ever, the therm a lly stab ility and v is ible-transparency of these mo lecu les a rem uch better.

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Last Update: 2013-05-05