ISSN:
1057-9257
Keywords:
Hyperpolarisabilities
;
Nickel Dithiolene
;
Non-linear optical properties
;
CNDO method
;
Finite field method
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Electrical Engineering, Measurement and Control Technology
,
Physics
Notes:
The hyperpolarisabilities γ of nickel dithiolene complexes have been calculated by the finite field method in combination with the CNDO/S molecular orbital method. This computational technique, which has been developed for calculating the polarisation of large organic molecules by a perturbing electric field, is discussed. The changes in γ that occur as a result of different selections of substituent groups in the dithiolene ligand are described. The results are compared with recent experiments investigating these types of molecules. Large values for γ are found to arise from the interaction of the nickel 3d electrons with the conjugated π-electrons of the metal-ligand complex.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/amo.860010503
