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Publication Type : Journal Article
Publisher : Acta Crystallogr C Struct Chem
Source : Acta Crystallogr C Struct Chem, Volume 74, Issue Pt 7, p.807-815 (2018)
Campus : Kochi
School : School of Pharmacy
Department : Pharmaceutical Chemistry & Analysis
Year : 2018
Abstract : The supramolecular structural features of organic molecules are very important with regard to their widespread properties in both solids and solutions. Herein, we describe the synthesis of a novel multifunctional 2-pyridone derivative, namely 6-(4-chlorophenyl)-5-formyl-4-methylsulfanyl-2-oxo-1,2-dihydropyridine-3-carbonitrile, CHClNOS, denoted P1, and its structural features were established through X-ray crystallography. A Hirshfeld surface analysis followed by a two-dimensional fingerprint plot analysis was carried out. A frontier molecular orbital investigation and natural bond orbital (NBO) calculations explored the charge-transfer interactions associated with the molecular system. The optical properties of the 2-pyridone derivative were elucidated through UV-Vis absorption and emission spectroscopy, indicating a strong blue emissive nature with a colour purity of 82.5%, a short-lived lifetime and a large Stokes shift. Time-dependent density functional theory (TD-DFT) was used to gain some insight into the absorption behaviour and emissive characteristics of P1.
Cite this Research Publication : M. Joy, Anabha, E. R., Gopi, S., Bijo Mathew, S, A. Kumar, and Mathews, A., “Structural and optical profile of a multifunctionalized 2-pyridone derivative in a crystal engineering perspective.”, Acta Crystallogr C Struct Chem, vol. 74, no. Pt 7, pp. 807-815, 2018.