TD-DFT Calculations, Electronic Structure, NBO , NLO Analysis, Biological Activity, and Electronic Absorption Spectra of Some Novel Schiff base Derivatives
TD-DFT Calculations, Electronic Structure, NBO , NLO Analysis, Biological Activity, and Electronic Absorption Spectra of Some Novel Schiff base Derivatives

Shimaa Abdel Halim; Essamhassan G Arafa Gomaa; Shymaa E. Rashedb

Volume 2, Issue 2 , April 2019, , Pages 159-185

https://doi.org/10.26655/ajnanomat.2019.3.4

Abstract
  The electronic structure and spectra of schiff base derivatives compounds are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all ...  Read More