Investigations substituent effect on structural, spectral and optical properties of phenylboronic acids

Abstract

Ortho- and para-substituent arylboronic acid are investigated. Geometric structure and structural proper- ties of these compounds are done. IR and NMR spectrum are calculated for the spectral characterizations. Contour diagram of frontier molecular orbitals which are HOMO and LUMO is calculated and molecu- lar electrostatic potential (MEP) map of them are obtained to evaluate the electronic properties and to determine the active site on the molecules. Non-linear optical (NLO) properties are investigated. UV–VIS spectrum of studied compounds is calculated and the wavelength of main band is examined. Then, some quantum chemical parameters which are total static dipole moment, the average linear polarizability, the anisotropy of the polarizability and first hyperpolarizability are calculated and it was found that B3 is the best NLO material for applications.