Electron transport and nonlinear optical properties of substituted aryldimesityl boranes: a DFT study.

ABSTRACT: A comprehensive theoretical study was carried out on a series of aryldimesityl borane (DMB) derivatives using Density Functional theory. Optimized geometries and electronic parameters like electron affinity, reorganization energy, frontiers molecular contours, polarizability and hyperpolarizability have been calculated by employing B3PW91/6-311++G (d, p) level of theory. Our results show that the Hammett function and geometrical parameters correlates well with the reorganization energies and hyperpolarizability for the series of DMB derivatives studied in this work. The orbital energy study reveals that the electron releasing substituents increase the LUMO energies and electron withdrawing substituents decrease the LUMO energies, reflecting the electron transport character of aryldimesityl

SUBMITTER: Pandith AH 

PROVIDER: S-EPMC4257584 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature