Structural features of Formylketene Dithioacetals: With special reference to 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enal - Softcover

Joy, Monu; Mathews, Annie; Malayan, Jalaja J

Softcover

ISBN 10: 3659944645 ISBN 13: 9783659944642

Verlag: LAP LAMBERT Academic Publishing, 2016

Inhaltsangabe

In this work, a formylketene dithioacetal derivative was synthesized by using a reported method and its crystal structure study was carried out by means of Single Crystal XRD in order to determine the molecular conformation and to understand the influence of aroyl groups on the stereo chemistry by using Brucker Kappa Apex II Diffractometer and with WinGX software. We are reporting the FT-IR, FT-Raman and FT-NMR spectral characterizations of 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enal, a push-pull butadiene derivative with potential applications. Number of similar aroyl formylketene dithioacetals from acetophenone derivatives are semisolids. Therefore we assume that the methoxy substitution on the benzene ring do influence the crystalline nature of the compound. The structural and spectroscopic data of the molecule in the ground state were calculated by using ab initio (HF/6-31G) and DFT (B3LYP/6-31G(d)) methods. The optimized geometrical and spectroscopic parameters were comparable with experimental as well as literature values.

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Über die Autorin bzw. den Autor

Monu Joy is working as a Scientific Assistant (DST-PURSE) at School of Pure & Applied Physics, MG University, Kerala, India. His core research interest is to practicing X-ray Crystallography on small molecules along with theoretical structural treatments.

Details zur Ausgabe

• Verlag: LAP LAMBERT Academic Publishing
• Erscheinungsdatum: 2016
• Sprache: Englisch
• ISBN 10: 3659944645
• ISBN 13: 9783659944642
• Einband: Taschenbuch
• Anzahl der Seiten: 84
• Kontakt zum Hersteller: Nicht verfügbar
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