Density functional theory study on the first hyperpolarizabilities of organoimido derivatives of hexamolybdates

Likai Yan; Guochun Yang; Wei Guan; Zhongmin Su; Rongshun Wang

doi:10.1021/jp0542120

Density functional theory study on the first hyperpolarizabilities of organoimido derivatives of hexamolybdates

J Phys Chem B. 2005 Dec 1;109(47):22332-6. doi: 10.1021/jp0542120.

Authors

Likai Yan¹, Guochun Yang, Wei Guan, Zhongmin Su, Rongshun Wang

Affiliation

¹ Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, People's Republic of China.

PMID: 16853908
DOI: 10.1021/jp0542120

Abstract

The first hyperpolarizabilities and origin of nonlinear optical (NLO) properties of arylimido molybdate derivatives have been investigated by density functional theory (DFT). The molecular orbital character analysis reveals that organoimido-to-polyanion charge transfer may be responsible for the NLO properties of this kind of molybdate derivatives. The NLO study shows intra-ion charge transfer is helpful to increase the first hyperpolarizability of arylimido molybdate derivatives. The lengthening of organoimido pi-conjugation enhances the betavec value. System 4 has the largest betavec value at the static electronic field, 1.238 x 10(-27)esu. Orbital analysis shows that the degree of charge transfer between polyanion cluster and organic segment was increased when the second organoimido polyanion was introduced. The present investigation provides important insight into NLO origin and properties of polyanion arylimido molybdate derivatives.