Exploring the Twisted Molecular Configurations for Tuning their Optical and Nonlinear Optical Response Properties: A Quantum Chemical Approach
Unlike the previous several investigations on planar donor-π-acceptor chromophores, the present investigation highlights the importance of twisted molecular configurations to effectively tune the optical and nonlinear optical (NLO) response properties. A variety of substitutions are made to design several twisted molecular compounds (1-7). These compounds are designed using pyrenyl and naphthalimide moieties, which are twisted with each other in their molecular configurations. The calculated versus experimental highest intensity absorption energy peaks (3.482 Vs. 3.444 eV) and experimental ionization potentials (6.07 Vs. 5.93 eV) of parent compound 1 reproduced reasonably well at M06/6-311G** level of theory. The twisted chromophores show significantly larger amplitudes of third-order NLO polarizabilities (<γ>), which are found to be as large as 778.31×10-36 esu for compound 7 at the M06/6-311G
A series of poly(ethylene-co-vinylalcohol)(PE-VOL)/poly(D,L-lactic-co-glycolic acid (PD,L-LGA) blends with different compositions was prepared by solution casting, and its miscibility was proved…
Gallosilicate zeolite(Ga-Silicate-1)was synthe-sized and characterized by wet chemical analysis,Fourier transform infrared spectroscopy, X-ray diffrac-tion, BET surface area analysis and29Si…
Vicinal diols are important building blocks for chemicals and pharmaceuticals. Currently, they areproduced from olefins using solvents and harmful oxidants unfavorable from an environmentaland…