Crystallographic and Computational Analysis of 4H-Pyran-3-Carboxylate Derivative Tethered with Amino and Methacryloyloxyethy l Units
Udhaya Kumar1, Shunmugam Iniyaval2, Kannan Gokula Krishnan3, Muthiah Pillai Velayutham Pillai4, Chennan Ramalingan5
1Chandran Udhaya Kumar, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
2Shunmugam Iniyaval, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
3Kannan Gokula Krishnan, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
4Muthiah Pillai Velayutham Pillai, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
5Chennan Ramalingan, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
Manuscript received on 23 November 2019 | Revised Manuscript received on 17 December 2019 | Manuscript Published on 30 December 2019 | PP: 205-212 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11631291S419/19©BEIESP | DOI: 10.35940/ijeat.A1163.1291S419
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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: A single crystal of pyran derivative 1 was grown and analysed. The molecular structure of the same was theoretically executed through DFT approach. The frequencies and geometrical parameters obtained from computations are in good accord with the ones obtained through experimental. The calculated energies of HOMO and LUMO imply that transfer of charge happens within the molecule. Besides, the MEP analysis of the molecule 1 was examined using DFT calculations. X-Ray structural analysis (single crystal) of the molecule 1 implies that the pyran structural unit of the molecule adopts “flattened-boat” conformation.
Keywords: Crystal Structure, Pyran Derivative, DFT, HOMO-LUMO.
Scope of the Article: Bio-Science and Bio-Technology