Abstract
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 different 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.
Original language | English |
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Pages (from-to) | 1671-1674 |
Number of pages | 4 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 24 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2003 Nov 20 |
Keywords
- Ab initio
- Amine donor
- Molecular hyperpolarizability
- N-Substitution effects
- Nonlinear optical
ASJC Scopus subject areas
- Chemistry(all)