Sh. Nilar et al., ELECTRONIC ENERGIES, DIPOLE-MOMENT MATRIX-ELEMENTS, AND STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES FOR SOME DIPHENYL MOLECULES, Canadian journal of chemistry, 71(10), 1993, pp. 1663-1671
The ''giant dipole'' molecules, NR1R2-C6H4-(C=C)n-C6H4-NO2, n = 0, 1,
2, are studied theoretically for three sets of substituents: R1 = R2 =
H, R1 = H, R2 = CH3, and R1 = R2 = CH3. For each of these nine molecu
les, the energies, and permanent and transition dipole moments for the
20 lowest electronic states are calculated using the intermediate neg
lect of differential overlap (INDO) approximation at the configuration
interaction with single excitations (CIS) level. Static polarizabilit
ies and hyperpolarizabilities for the ground states are reported for t
hese ''push-pull'' molecules. The changes in the physical properties o
f interest due to increase in conjugation length and the inductive eff
ect of substituents on the donor group attached to the rings are discu
ssed. The energies and permanent and transition dipole moments for the
ten lowest electronic states are tabulated for use in future studies
of the spectral and dynamical effects of permanent dipole moments on l
aser-induced one- and multi-photon electronic transitions in realistic
models for many-level giant dipole molecules.