✦ LIBER ✦
Ab initio CPHF calculations of first hyperpolarizabilities of nitrogen-containing polyenes with donor—acceptor substituents
✍ Scribed by Tetsuya Tsunekawa; Kizashi Yamaguchi
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 324 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio CPHF calculations of static hyperpolarizabilities (fl) were carried out in order to clarify the effects of nitrogen-atom substitution in ~-conjugated chains with donor-acceptor substituents. The fl values decrease gradually with the number of nitrogen atoms, and change drastically with the position of nitrogen-atom substitution in the polyenes. The effects of nitrogen-atom substitution are explained by the energy levels and the shapes of the frontier orbitals.