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In Silico Quantum Chemical and Crystallographic Treatment of α‐Formylketene Dithioacetal towards the Elucidation of Its Structural and Optical Nature
Author(s) -
Joy Monu,
Alex Neethu,
Malayan Jalaja J,
Sudarsanakumar C.,
Mathews Annie
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201600988
Subject(s) - hyperpolarizability , quantum chemical , chemistry , crystallography , solid state , crystal structure , computational chemistry , stereochemistry , molecule , organic chemistry , polarizability
α‐Formylketene dithioacetal is a vital precursor for the synthesis of a number of heterocyclic compounds including isoxazoles, pyrimidines, naphthyridines, pyridones, nicotinonitriles and its functionalized materials. Apart from the synthetic applications, the crystalline and non linear optical nature is also considerable, hence the present study deals with the structural and hyperpolarizability aspects of a representative compound from the family of α‐formylketene dithioacetal, 2‐(4‐methoxybenzoyl)‐3,3‐bis(methylsulfanyl)prop‐2‐enal (FKDTA), was synthesized with a reported protocol and characterized. The complete three dimensional solid state structural studies were carried out utilizing single crystal X‐ray crystallographic technique along with Hirshfeld surfaces followed by various quantum chemical parameters were performed including non‐linear optical effects and it is discussed to reveals the complete structural peculiarities towards the optical behaviours of the designated compound.