• Katta Eswar Srikanth
• A.Veeraiah

In this investigation the FT-IR spectrum was recorded in the region 400-4000 cm-1. Potential energy surface (PES) scan analysis was carried out to the titled compound in order to know the stable conformer with the help of potential energy profile. The stable conformer of the titled was optimized at B3LYP functional with 6-311++G** basis set. There after we calculated the theoretical frequencies, IR intensities, and bonding parameters of the examined compound by using DFT/6-311++G** basis set. In Gaussian output file there was no imaginary frequencies i.e. negative frequencies, so we concluded that the titled compound was optimized very well. For this structure we calculated the bond lengths, angles and dihedral angles theoretically and compared with the experimentally available data of similar type structure. In order to know the Hydrogen bonding interactions, π-π interactions and charge transfer within the molecule NBO investigation was performed to the titled compound. NLO and frontier molecular orbital analysis was also carried out using 6-311++G** basis set. TD-DFT calculations were carried out to support the experimental results of the titled compound. Molecular electrostatic potential maps (MEP), thermodynamic properties, Mulliken atomic charge population analysis was also carried to the titled compound.

4-Isoquinolineboronic acid (4IQBA), FT-IR, UV-Vis spectra, fluorescence spectra

"4-ISOQUINOLINEBORONIC ACID: THEORETICAL AND EXPERIMENTAL STUDIES USING FT-IR, UV-VISIBLE, FLUORESCENCE SPECTRA WITH THE HELP OF DFT METHOD", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.184-195, June 2019, Available :http://www.jetir.org/papers/JETIR1907J27.pdf

"4-ISOQUINOLINEBORONIC ACID: THEORETICAL AND EXPERIMENTAL STUDIES USING FT-IR, UV-VISIBLE, FLUORESCENCE SPECTRA WITH THE HELP OF DFT METHOD", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp184-195, June 2019, Available at : http://www.jetir.org/papers/JETIR1907J27.pdf