A theoretical study of the hyperpolarisabilities of nickel dithiolene molecules

Autor:	G. R. J. Williams, B. I. Craig
Rok vydání:	1992
Předmět:	Ligand General Chemical Engineering Substituent chemistry.chemical_element Electron Conjugated system Electronic Optical and Magnetic Materials CNDO/2 chemistry.chemical_compound Nickel chemistry Computational chemistry Physical chemistry Molecule Molecular orbital
Zdroj:	Advanced Materials for Optics and Electronics. 1:221-228
ISSN:	1099-0712 1057-9257
DOI:	10.1002/amo.860010503
Popis:	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.
Databáze:	OpenAIRE
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