Molecular structure, aromaticity, vibrational investigation and dual descriptor for chemical reactivity on 1- chloroisoquinoline using quantum chemical studies

• Main Authors: V. Vidhya, A. Austine, M. Arivazhagan
• Format: Article
• Language: English
• Published: Elsevier 2020-06-01
• Series: Results in Materials
• Subjects: FT-IR & Raman spectra; HOMA Index; Multiphilic descriptor; Hyperpolarizability
• Online Access: http://www.sciencedirect.com/science/article/pii/S2590048X2030039X

To carry out a detailed spectroscopic vibrational analysis of heteroatom molecule 1-Chloroisoquinoline (1CIQ), FT-IR and FT-Raman spectra have been recorded in the solid state phase. A detailed interpretation of vibrational wave numbers along with potential energy distribution were obtained theoretically from ab initio HF and DFT/B3LYP with 6-31+G(d,p) level of computation. The results of vibrational wave numbers showed very good agreement with the experimentally measured IR and Raman spectra. The determination of energy gap points out that the stability of the molecule enhances. In the present investigation the multiphilic descriptors have been made to predict the precise behaviour of chemical reactivity and site selectivity of the title compound. The large value of first hyperpolarizability (β ​= ​1.7017 ∗10−30 ​esu.) implies the optimistic evidence for the title compound to display a number of significant NLO properties. Additionally, molecular electrostatic potential (MEP), HOMA index and thermodynamic properties at different temperatures of the title compound were performed and the results are discussed.