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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 11
BKCSDE 24(11)
November 20, 2003 

Amine Donors in Nonlinear Optical Molecules: Methyl and Phenyl Substitution Effects on the First Hyperpolarizability
Gyoosoon Park, Choon Sup Ra, Bong Rae Cho
Molecular hyperpolarizability, Nonlinear optical, Amine donor, N-Substitution effects, Ab initio
The effects of amine donors (a:NH2, b:NMe2, c:NMePh, d:NPh2) and conjugation length on the molecular hyperpolarizabilities of a series of dipolar molecules have been theoretically investigated by using CPHF/6-31G method. The first hyperpolarizabilities (β) of p-nitrobenzene derivatives increase with the donor in the order, NH2 < NMe2 < NMePh < NPh2 whereas slightly dirrderent order is observed in more conjugated derivatives, i.e., NH2 < NPh2 < NMe2 < NMePh. The result has been attributed to the extent of charge transfer and torsion angle. Moreover, the results show that "non-traditional" π-conjugation effect exists in small compounds and decreases as the conjugation length between donor and acceptor increases.
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