Copcu, Burcu; Sayin, Koray; Karakas, Duran published the artcile< Investigations substituent effect on structural, spectral and optical properties of phenylboronic acids>, Related Products of 112-63-0, the main research area is phenylboronic acid substituent effect spectral optical property.
Ortho- and para-substituent arylboronic acid are investigated. Geometric structure and structural properties of these compounds are done. IR and NMR spectrum are calculated for the spectral characterizations. Contour diagram of frontier MOs which are HOMO and LUMO is calculated and mol. electrostatic potential (MEP) map of them are obtained to evaluate the electronic properties and to determine the active site on the mols. 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 chem. 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.
Journal of Molecular Structure published new progress about Anisotropy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Related Products of 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics