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Vol. 31 No. 6 (2019): Vol 31 Issue 6

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A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

https://doi.org/10.14233/ajchem.2019.21928
Kattaeswar Srikanth
Department of Physics, D.N.R. College (A), Bhimavaram-534204, India
https://orcid.org/0000-0003-2447-5839
Ramaiah Konakanchi
Department of Chemistry, National Institute of Technology, Warangal-506004, India
Jyothi Prashanth
Department of Physics, Kakatiya University, Warangal-506009, India

Corresponding Author(s) : Jyothi Prashanth

prashanthjyothi2009@gmail.com

Asian Journal of Chemistry, Vol. 31 No. 6 (2019): Vol 31 Issue 6

Abstract

The experimental FT-IR spectral analysis of 9-chloroanthracene has worked out by using density functional theory (DFT). The optimized molecular structure and minimum energy of 9-chloroanthracene has analyzed using DFT/B3LYP functional employing 6-311++G(d,p) basis set. The vibrational frequencies along with IR intensities were computed, scaling was used for a better fit between the experimental and computed frequencies, they agreed with rms error 8.48 cm-1 for 9-chloroanthracene. The NLO behaviour of the molecule is investigated from first-order hyperpolarizability. The HOMO and LUMO energies are evaluated to demonstrate the chemical stability, reactivity of molecule. The MESP over the molecules were plotted to evaluate electron density regions and thermodynamic parameters are calculated. Hyper conjugative interactions and charge delocalization of the molecule study from NBO analysis and Fukui functions are evaluated for 9-chloroanthracene. The molecular docking studies were performed against anticancer protein targets Tyrosinase and HER2.

Keywords

9-Chloroanthracene Vibrational analysis First order hyperpolarizability NBO analysis Molecular docking
Srikanth, K., Konakanchi, R., & Prashanth, J. (2019). A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene. Asian Journal of Chemistry, 31(6), 1332–1342. https://doi.org/10.14233/ajchem.2019.21928
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