DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate

2020/06/20 by Mohammad Abdul Mumit, Tarun Kumar Pal, Md Ashraful Alam +6
Chemistry · Materials Science · #Nonlinear Optical Materials Research #Synthesis and Characterization of Heterocyclic Compounds #Synthesis and biological activity

paper · doi:10.1016/j.molstruc.2020.128715

openalex publication_date 2020/06/20 · crossref created 2020/06/20 · crossref issued 2020/11/01 · crossref published 2020/11/01 · crossref published-print 2020/11/01 · crossref deposited 2025/09/19 · openalex created_date 2025/10/10 · crossref indexed 2026/07/29 · openalex updated_date 2026/08/01

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Self-Consistent Equations Including Exchange and Correlation Effects