Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications? – Answers from DFT/TDDFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.02.015
Abstract: Abstract In the present study, twenty three new vinyl coupled furan oligomers (VCFOs) and four already reported thiophene oligomer (VCTOs) have been investigated for potential optoelectronic properties using DFT/TDDFT calculations. Frontier molecular orbital analysis shows… read more here.
Keywords: coupled furan; tddft calculations; vinyl; dft tddft ... See more keywords
Theoretical investigation on the reactivity and photophysical properties of cobalt(II) and manganese(II) complexes constructed using Schiff base ligands based on ALIE and TDDFT calculations
Sign Up to like & getrecommendations! Published in 2017 at "Polyhedron"
DOI: 10.1016/j.poly.2017.03.049
Abstract: Herein, we describe the synthesis of two novel Schiff base ligands, 2-[(3-bromo-5-hydroxybenzylidene)-amino]-6-methylpyrimidin-4-ol (1) and 3-bromo-5-[(5-methylthiazol-2-ylimino)methyl]phenol (2), and their Co(II) and Mn(II) complexes (4–6). The molecular structures of the obtained compounds were confirmed using physical and… read more here.
Keywords: base ligands; reactivity; theoretical investigation; tddft calculations ... See more keywords
Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00750
Abstract: Time-dependent density-functional theory (TDDFT) is widely used for calculating electron excitations in clusters and large molecules. For optical excitations, TDDFT is customarily applied in two distinct approaches: transition-based linear-response TDDFT (LR-TDDFT) and the real-time formalism… read more here.
Keywords: time evolution; time; tddft calculations; fourier transform ... See more keywords