Spectroscopic (UV and NMR) investigations, NLO, NBO and thermodynamic analysis of 4-Hydroxy-3-methoxybenzonitrile

  • D.Gnanasoundar Iraiyadian, S.Joseph Vedhagiri, M.Govindarajan, K.Parimala
Keywords: UV, 1H NMR, 13C NMR, HF

Abstract

In this present work, the title compound 4-Hydroxy-3-methoxybenzonitrile (4H3MB) was characterized by spectroscopy (UV, 1H NMR and 13C NMR) techniques. The single crystals of the title compound was optimized by HF method with 6-311+G(2d,p) level of theory. The appropriate calculation was chosen by comparing the experimental and theoretical UV and NMR spectra. The effect of twist angle between donor–acceptor group and their intermolecular interaction at the linear and nonlinear optical properties were discussed applying the same method. The standard thermodynamic functions like heat capacity, entropy and enthalpy are reported on the basis of vibrational analysis and statistical thermodynamics.

Published
2021-08-02
How to Cite
M.Govindarajan, K.Parimala, D. I. S. V. (2021). Spectroscopic (UV and NMR) investigations, NLO, NBO and thermodynamic analysis of 4-Hydroxy-3-methoxybenzonitrile. Design Engineering, 5846- 5856. Retrieved from http://www.thedesignengineering.com/index.php/DE/article/view/3086
Section
Articles