• Relaxation of the excited 𝑁-(2-hydroxy benzylidene) aniline molecule: An ab initio and TD DFT study

• # Fulltext

https://www.ias.ac.in/article/fulltext/jcsc/122/06/0857-0865

• # Keywords

Excited state intramolecular proton transfer (ESIPT); time dependent density functional theory (TD DFT); photochromism; natural population analysis (NPA); molecular electrostatic potential (MESP); Potential energy curve (PEC).

• # Abstract

The photophysical behaviour of N-(2-hydroxy benzylidene) aniline or most commonly known as salicylideneaniline (SA) has been investigated using the ab initio and DFT levels of theory. The quantum chemical calculations show that the optimized non planar enol ($C_1$) form of the SA molecule is the most stable conformer in the ground state and is marked by the twisting of the phenolic and anilino rings of the molecule. The geometry optimizations and the subsequent frequency calculations of the excited singlet electronic states of the various tautomeric forms of SA molecule were performed with the CIS level of theory. A detail theoretical investigation on the relaxation dynamics of the SA molecule has been presented. Possible explanation on the excitation wavelength dependence of the photochromic yield of the molecule is also reported.

• # Author Affiliations

1. Department of Physics, Gokhale Memorial Girls’ College, 1/1 Harish Mukherjee Road, Kolkata 700 020
2. Department of Physics, Raja Rammohan Ray Mahavidyalaya, P.O. Nagulpara, Hooghly 712 406
3. Department of Physics, Gobardanga Hindu College, 24-Parganas(N) 743 273
4. Department of Physics, Sammilani Mahavidyalaya, E.M. Bypass, Baghajatin, Kolkata 700 075

• # Journal of Chemical Sciences

Volume 132, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019