
Proceedings Paper
Theoretical study of intramolecular interactions on H-shape azobenzenes' first-order hyperpolarizabilitiesFormat | Member Price | Non-Member Price |
---|---|---|
$17.00 | $21.00 |
Paper Abstract
First-order hyperpolarizabilities of H-shape azobenzenes in gas and in THF have been theoretically studied by Hartree-Fock method and basis set sto-3g with Onsager model, including 4,5-bis((E)-(4-nitrophenyl)diazenyl)anthracene-1,8-diol, 4,5-bis((E)-(4-(trifluoromethyl)phenyl)diazenyl)anthracene-1,8-diol, 4,5-bis((E)-(3-chloro-4-fluorophenyl)diazenyl)
anthracene-1,8-diol and 4,5-bis((E)-(4-chlorophenyl)diazenyl)anthracene-1,8-diol. Compared with corresponding
azobenzene monomers, H-shape azobenzenes had much larger first-order hyperpolarizabilities. There were four factors
which could obviously influence their first-order hyperpolarizabilities. Firstly, H-shape azobenzenes possessed dihedral
angles of approximate ten degrees caused by coulomb repulsions with weakening dipole's changes between ground
states and excited states. Meanwhile, dihedral angle induced energy gap between HOMO and LUMO to increase.
Secondly, dipole-dipole interaction was considered as perturbation which caused strong energy splitting of each
molecular orbital with the lessening of energy gap. Thirdly, hyper-conjugated effect existed in H-shape azobenzene and
it induced energy gap to decline. Fourthly, solvent effects could obviously enhance their first-order hyperpolarizabilities
by comparing results in gas with results in THF. These factors competed and affected each other. The latter three factors
lastly overcame coulomb repulsion, which explained that H-shape azobenzenes' first-order hyperpolarizabilities were
much larger than corresponding monomers'.
Paper Details
Date Published: 4 January 2008
PDF: 6 pages
Proc. SPIE 6839, Nonlinear Optics: Technologies and Applications, 683921 (4 January 2008); doi: 10.1117/12.757559
Published in SPIE Proceedings Vol. 6839:
Nonlinear Optics: Technologies and Applications
Yiping Cui; Qihuang Gong; Yuen-Ron Shen, Editor(s)
PDF: 6 pages
Proc. SPIE 6839, Nonlinear Optics: Technologies and Applications, 683921 (4 January 2008); doi: 10.1117/12.757559
Show Author Affiliations
Feng Chu, Southeast Univ. (China)
Jing Zhu, Southeast Univ. (China)
Changgui Lu, Southeast Univ. (China)
Jing Zhu, Southeast Univ. (China)
Changgui Lu, Southeast Univ. (China)
Yiping Cui, Southeast Univ. (China)
Chaozhi Zhang, Nanjing Univ. (China)
Guoyuan Lu, Nanjing Univ. (China)
Chaozhi Zhang, Nanjing Univ. (China)
Guoyuan Lu, Nanjing Univ. (China)
Published in SPIE Proceedings Vol. 6839:
Nonlinear Optics: Technologies and Applications
Yiping Cui; Qihuang Gong; Yuen-Ron Shen, Editor(s)
© SPIE. Terms of Use
