A. Irfan, A. Al‐Sehemi, A. R. Chaudhry
Nov 13, 2016
Citations
0
Influential Citations
3
Citations
Journal
Journal of Theoretical and Computational Chemistry
Abstract
The isoxazole derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. This study deals in depth investigation of two isoxazole derivatives, i.e. 2-[(E)-(3,4-Dimethylisoxazol-5-yl)iminomethyl]phenol (1) and 1-[(E)-(3,4-Dimethylisoxazol-5-yl)iminomethyl]-2-naphthol (2) with respect to the geometric, charge transport, optoelectronic and nonlinear optical properties by density functional theory (DFT) and time-dependent DFT. The comprehensible intra-molecular charge transfer (ICT) was conceived from HOMOs to LUMOs. Strength of the electron donor groups was investigated on the absorption wavelengths, emission wavelengths, ionization potentials (IPs), electron affinities (EAs), total/partial densities of states and structure-property relationship. The smaller hole reorganization energies and superior transfer integrals of isoxazole derivatives (1 and 2) than the electron ones are leading to higher hole intrinsic mobility values as compared to th...