| Autor: |
El-Shafei, Ahmed, Hinks, David, Freeman, Harold S., Lye, Jason |
| Předmět: |
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| Zdroj: |
Proceedings of the Annual International Conference & Exhibition of AATCC; 2000, p1-7, 7p |
| Abstrakt: |
The article highlights the research on developing semi-empirical molecular orbital methods for modeling new, nonmutagenic colorant intermediates and disazoacetoacetanilide pigments and bisazopyrazolone pigments in the U.S. It states that the study aims to predict accurate prediction of molecular geometry, intramolecular hydrogen bonding and ground and excited state energies. It emphasizes that the bond lengths, bond angles, dihedral angles and intramolecular hydrogen bond distances have correlated with X-ray crystallographic data. |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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