화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.650, No.1, 46-55, 2017
Estimation of high and low UV intensity profiles of mesogenic oxovanadium (IV) salen complexes: Doubling effect of homologue number
This article estimates the high and low UV intensity profiles of mesomorphic oxovanadium (IV) salen [VO (4-CnH2n+1O)(2) salen; nVLC] complexes. Structure of these complexes have been optimized using the Density functional B3LYP with 6-31+G(d) basis set using crystallographic geometry as input. The UV absorption spectral characteristics have been estimated in the UV region by employing the DFT method. The oscillator strength (f) and vertical transition energy (E-V) have been reported corresponding to absorption wavelength (lambda(max)). Further, some electrochemical properties have been reported for the molecule. The doubling effect of homologue number on the reported parameters has been discussed.