title: Density functional theory study on the first hyperpolarizabilities of organoimido derivatives of hexamolybdates.
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.
authors.affiliation: Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, People's Republic of China.
authors.forename: Likai
authors.initials: L
authors.lastname: Yan
authors.forename: Guochun
authors.initials: G
authors.lastname: Yang
authors.forename: Wei
authors.initials: W
authors.lastname: Guan
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang