Theoretical Study of Effect Ligands on Molecular & Orbital Properties of Cu Complexes of Industrial Dyes Formazan
In this research at the first complexes were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2016-03-01
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| Series: | International Journal of New Chemistry |
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| Online Access: | http://www.ijnc.ir/article_34958.html |