Computational Aspects of (E)-O-Carbomethoxy Methyl Oxime Ether of 1,3-Dimethyl-2,6-Diphenylpiperidin-4-One
N. Sankara Pandian1, B. Siva Prakash2, M. Thillai Natarajan3, C. Ramalingan4, M. Velayutham Pillai5
1N. Sankara Pandian, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankovil (Tamil Nadu), India.
2B. Siva Prakash, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankovil (Tamil Nadu), India.
3M. Thillai Natarajana, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankovil (Tamil Nadu), India.
4C. Ramalingan, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankovil (Tamil Nadu), India.
5M. Velayutham Pillai, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankovil (Tamil Nadu), India.
Manuscript received on 06 December 2019 | Revised Manuscript received on 18 December 2019 | Manuscript Published on 30 December 2019 | PP: 701-706 | Volume-9 Issue-2S2 December 2019 | Retrieval Number: B11691292S219/2019©BEIESP | DOI: 10.35940/ijitee.B1169.1292S219
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open-access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: Density Functional Theoretical (DFT) studies on the biologically active oxime ether derived from 1,3-dimethyl-2,6-diphenylpiperidin-4-one has been carried out. Various quantum chemical parameters of the molecule viz. molecular geometry, Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital (HOMO–LUMO) energies, Non-Linear Optical (NLO) properties, Mulliken atomic charge distribution were obtained theoretically and compared with the single crystal data. An insight into the structure and property correlation revealed the probable behavior of the molecule studied.
Keywords: About Four Key Words or Phrases in Alphabetical Order, Separated by Commas.
Scope of the Article: Computational Biology