Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: an ab initio study
| Title | Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: an ab initio study |
| Publication Type | Journal Article |
| Year of Publication | 2005 |
| Authors | Davis, D, Sreekumar, K, Sajeev, Y, Pal, S |
| Journal | Journal of Physical Chemistry B |
| Volume | 109 |
| Issue | 29 |
| Pagination | 14093-14101 |
| Date Published | JUL |
| Type of Article | Article |
| ISSN | 1520-6106 |
| Abstract | Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed. |
| DOI | 10.1021/jp051355d |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 3.187 |
Divison category:
Physical and Materials Chemistry