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The spectra reveal that the intramolecular O\u2013H\u00b7\u00b7\u00b7O H-bond of HCHD is weakened as a result of complex formation, manifesting in prominent blue shift (\u223c23 cm\u20131) of the \u03bdO\u2013H band and red shifts (\u223c7 cm\u20131) of \u03bdC\u2550O bands of the acceptor (HCHD). The \u03bdC\u2013H band of donor CHCl3 undergoes a large red shift of \u223c33 cm\u20131. Very similar spectral effects are also observed for formation of the complex in CCl4 solution at room temperature. Our analysis reveals that out of several possible iso-energetic conformational forms of the complex, the one involving antagonistic interplay between the two hydrogen bonds (intermolecular C\u2013H\u00b7\u00b7\u00b7O and intramolecular O\u2013H\u00b7\u00b7\u00b7O) is preferred. The combined experimental and calculated data presented here suggest that in condensed media, conformational preferences are guided by directional hyperconjugative charge transfer interactions at the C\u2013H\u00b7\u00b7\u00b7O hydrogen bonding site of the complex.<\/jats:p>","DOI":"10.1021\/acs.jpca.7b05615","type":"journal-article","created":{"date-parts":[[2017,7,24]],"date-time":"2017-07-24T14:13:17Z","timestamp":1500905597000},"page":"6012-6020","source":"Crossref","is-referenced-by-count":20,"title":["Antagonistic Interplay Between an Intermolecular CH\u00b7\u00b7\u00b7O\nand an Intramolecular OH\u00b7\u00b7\u00b7O Hydrogen Bond in a 1:1\nComplex Between 1,2-Cyclohexanedione and Chloroform: A Combined Matrix\nIsolation Infrared and Quantum Chemistry Study"],"prefix":"10.1021","volume":"121","author":[{"given":"Amit Kumar","family":"Samanta","sequence":"first","affiliation":[{"name":"Center for Free-Electron Laser Science (CFEL) , , ,","place":["Hamburg, Germany, 22607"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pujarini","family":"Banerjee","sequence":"additional","affiliation":[{"name":"Indian Association for the Cultivation of Science , , ,","place":["Kolkata, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4320-6231","authenticated-orcid":true,"given":"Biman","family":"Bandyopadhyay","sequence":"additional","affiliation":[{"name":"Malaviya National Institute of Technology Jaipur, J. 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