✦ LIBER ✦
Semiempirical ZINDO/S, AM1 and ab initio HF/STO-3G and HF/6-31G study of quaternary salts of diazaphenanthrenes with ethyl bromide and 1,3-dibromopropane
✍ Scribed by Barbara Dondela; Jerzy Peszke; Wanda Śliwa
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 217 KB
- Volume
- 753
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
✦ Synopsis
For quaternary salts of isomeric 1,5-, 1,6-and 4,6-diazaphenanthrenes 1-3 with ethyl iodide 4,5 and with 1,3-dibromopropane 6-8 the UV spectral values have been calculated by ZINDO/S CI 20 and by AM1 CI 12 and AM1 CI 20 methods. Correlations of experimental and calculated wavenumber values of 4, 5 and 6-8 have been made. For geometry optimization AM1 CI 20, as well as ab initio HF/STO-3G and HF/6-31G methods were used.