A Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene
Quantum chemical calculations were carried out to explain how the electronic state and reactivity indices of some methylated benzo [a] anthracenes vary with position and number of methyl substituent in molecules. The global reactivity descriptors such as ionization energy, electron affinity, molecul...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
National Centre of Excellence in Analytical Chemsitry
2012-06-01
|
| Series: | Pakistan Journal of Analytical & Environmental Chemistry |
| Subjects: | |
| Online Access: | http://www.ceacsu.edu.pk/PDF%20file/Volume%2013%20No%2001/40-47-PJAEC-25112011-01.pdf |