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Vol. 32 No. 8 (2020): Vol 32 Issue 8, 2020

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Synthesis, Characterization, Thermal, NLO and Quantum-Chemical Studies on N-Acetyl-2,6-bis(4-methoxyphenyl)-3-ethylpiperidin-4-one

https://doi.org/10.14233/ajchem.2020.22784
V. X V. Mohanraj
1P.G. and Research Department of Chemistry, Government Arts College (Autonomous), Coimbatore-641018, India 2 Department of Chemistry, Manonmaniam Sundaranar University Constituent College, Kanyakumari-629 401, India
https://orcid.org/0000-0003-0629-3257
S. Ponnuswamy
P.G. and Research Department of Chemistry, Government Arts College (Autonomous), Coimbatore-641018, India
P. Muthuraja
P.G. and Research Department of Chemistry, Sri Ramakrishna Mission Vidyalaya College of Arts and Science (Autonomous), Coimbatore-641020, India
M. Dhandapani
P.G. and Research Department of Chemistry, Sri Ramakrishna Mission Vidyalaya College of Arts and Science (Autonomous), Coimbatore-641020, India

Corresponding Author(s) : S. Ponnuswamy

kspons2001@gmail.com

Asian Journal of Chemistry, Vol. 32 No. 8 (2020): Vol 32 Issue 8, 2020

Abstract

Growth of a new organic single crystal of N-acetyl-2,6-bis(4-methoxyphenyl)piperidin-4-one (APM3EPO) is reported by using a slow evaporation method. The characterization of the crystal  was done by IR and NMR spectra. Further, electronic spectrum and TG/DTA studies have also been carried out. The SHG efficiency of the crystal was found to be closer to that of standard  KDP (potassium dihydrogen orthophosphate) using the modified Kurtz-Perry powder test employing Nd: YAG laser as the source of IR radiation. The calculated hyperpolarizability values  were also projected to confirm the aptness of the crystal for non-linear optical applications. Optimization of the molecular structure of APM3EPO is done at the basic level of B3LYP/6-311(d,p)  and the corresponding molecular properties such as HOMO-LOMO and Mulliken charge analyses are carried out at the same level of theory.

Keywords

Single crystal Thermal analysis Second harmonic generation Density functional theory
V. Mohanraj, V. X., Ponnuswamy, S. ., Muthuraja, P. ., & Dhandapani, M. . (2020). Synthesis, Characterization, Thermal, NLO and Quantum-Chemical Studies on N-Acetyl-2,6-bis(4-methoxyphenyl)-3-ethylpiperidin-4-one. Asian Journal of Chemistry, 32(8), 1996–2000. https://doi.org/10.14233/ajchem.2020.22784
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