Spectroscopic characterization of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations

Jalaja, K. and Mary, Y. Sheena and Panicker, C. Yohannan and Armaković, Stevan and Armaković, Sanja J. and Sagar, B. K. and Girisha, M. and Yathirajan, H. S. and Van Alsenoy, C. (2017) Spectroscopic characterization of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations. Journal of Molecular Structure, 1128. pp. 245-256. ISSN 0022-2860

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Official URL: http://dx.doi.org/10.1016/j.molstruc.2016.08.075

Abstract

The molecular structure, vibrational wave numbers, NLO, NBO, MEP and HOMO, LUMO analysis of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime were reported. The theoretically predicted geometrical parameters are in agreement with the XRD data. Using NBO analysis the change in the electron density in the anti-bonding orbital and stabilization energies have been calculated to give clear evidence of stabilization in the hyper-conjugation of hydrogen bonded interactions. The calculated first hyperpolarizability is 46.761 times that of the standard NLO material urea. From molecular electrostatic potential plot, phenyl ring, pyridine ring and oxygen atoms are the most electronegative regions and the hydrogen atom in the OH group is the most electropositive region. ALIE surfaces and Fukui functions have been calculated in order to obtain information related to the local reactivity properties of the title molecule. Intra-molecular non-covalent interactions have also been searched for. In order to investigate autoxidation and degradation properties we have calculated bond dissociation energies for all single acyclic bonds. To determine which atoms have the most pronounced interactions with water molecules we have conducted molecular dynamics simulations and calculated radial distribution functions. Molecular docking studies suggest that the title compound can be a lead compound for developing new anti-cancerous drug.

Item Type: Article
Additional Information: Unmapped bibliographic data: PY - 2017/1/15/ [EPrints field already has value set] JO - Journal of Molecular Structure [Field not mapped to EPrints]
Uncontrolled Keywords: DFT, FT-IR, FT-Raman, ALIE, BDE, RDF, Molecular docking
Subjects: Physical Sciences > Chemistry
Divisions: PG Campuses > Manasagangotri, Mysore > Chemistry
Depositing User: Praveen Kumari B.L
Date Deposited: 19 Sep 2016 05:06
Last Modified: 19 Sep 2016 05:06
URI: http://eprints.uni-mysore.ac.in/id/eprint/18937

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