A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives.

In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of methyl group (CH) gives rise to a decrease in the bandgap of quinoline derivatives from 2.75 to 2.

An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations.

The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were recorded in the solid phase. The structural and spectroscopic analysis of the p3 and p4 acids were made by using density functional harmonic calculations.