ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
(CH3)2NC6H4NC6H4O is a merocyanine dye that exists in resonance between the two extreme conformations of a keto and an eno form. The keto form is more stable in the gas phase and the eno form is believed to be more stable in solution. We show that the keto form can prevail in nonpolar solvents, but in polar solvents like chloroform, the eno form should be dominant. Analysis is made of the solvent effects in the low-lying absorption transition and its consequence in the first dipole hyperpolarizability. We show by explicit calculations that the hyperpolarizability of the eno form is one order of magnitude greater than in the keto form. We then contend that this structure dependence may also lead to very large changes of the hyperpolarizability of similar molecules and polymers in solvents. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 745-750, 1998
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
