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IR, vibrational circular dichroism (VCD), Raman, and Raman optical activity (ROA) spectra of methyl glycidate in two very different solvents, namely CCl<jats:sub>4<\/jats:sub> and water, have been measured experimentally and simulated theoretically. The observed spectra in CCl<jats:sub>4<\/jats:sub> could be well modelled using the polarizable continuum model for the solvent, whereas the situation is much different in water. The experimental VCD spectrum of methyl glycidate in water reveals strong induced VCD signatures in the water bending region, indicating the presence of the relatively long\u2010lived methyl glycidate\u2010water<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> complexes. We applied the <jats:italic>clusters\u2010in\u2010a\u2010liquid<\/jats:italic> approach to identify the dominant methyl glycidate\u2010water<jats:sub>1,2<\/jats:sub> complexes which are the long\u2010lived species responsible for all the spectra observed in water. We examined the influences of solvent dielectric environment and the hydrogen\u2010bonding interactions on the conformational distribution of methyl glycidate. The geometry optimizations, frequency calculations, IR, VCD, Raman and ROA intensity calculations were performed at the B3LYP\/6\u2010311++G(2d,p) and aug\u2010cc\u2010pVTZ levels of theory with D3BJ dispersion correction. It is particularly satisfying to note that the <jats:italic>clusters\u2010in\u2010a\u2010liquid<\/jats:italic> approach has captured all main experimental features in IR, VCD, Raman and ROA spectra of methyl glycidate in water.<\/jats:p>","DOI":"10.1002\/cphc.201800309","type":"journal-article","created":{"date-parts":[[2018,5,16]],"date-time":"2018-05-16T15:08:41Z","timestamp":1526483321000},"page":"2234-2242","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":31,"title":["IR, Raman, and Vibrational Optical Activity Spectra of Methyl Glycidate in Chloroform and Water: The <i>Clusters\u2010in\u2010a\u2010liquid<\/i> Solvation Model"],"prefix":"10.1002","volume":"19","author":[{"given":"Angelo Shehan","family":"Perera","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Alberta  Edmonton Alberta Canada T6G 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