{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T18:27:16Z","timestamp":1787164036356,"version":"build-2736575974"},"reference-count":89,"publisher":"AIP Publishing","issue":"20","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2005,11,22]]},"abstract":"<jats:p>C H Cl 3 \u2013 S O 2 association is studied by high-level quantum-chemical calculations of stationary points of the dimer electronic potential-energy hypersurface, including correlated second-order M\u00f8ller-Plesset and CCSD(T) calculations with basis sets up to 6-311++G(d,p). During geometry optimization, frequency, and energy calculations, a self-written computer code embedding the GAMESS\u2008ab initio program suite applies counterpoise correction of the basis set superposition error. A CH\u22efO hydrogen-bonded complex (\u0394E0=\u22128.73kJ\u2215mol) with a 2.4\u00c5 intermolecular H\u22efO distance and two very weak van der Waals complexes (\u0394E0=\u22123.78 and \u22122.94kJ\u2215mol) are located on the counterpoise-corrected potential-energy surface. The intermolecular interactions are characterized by Kitaura-Morokuma interaction energy decompositions and Mulliken electron population analyses. The unusual hydrogen bond is distinguished by a CH-bond contraction, a pronounced enhancement of the IR intensity and a shift to higher frequency (\u201cblueshift\u201d) of the CH-stretching vibration compared to the CHCl3 monomer. Spectroscopy and association in liquid solution is also discussed; our results provide an alternative explanation for features in the CH-stretching vibration spectrum of chloroform dissolved in liquid sulfur dioxide which have been attributed previously to an intermolecular Fermi resonance.<\/jats:p>","DOI":"10.1063\/1.2121609","type":"journal-article","created":{"date-parts":[[2005,11,21]],"date-time":"2005-11-21T18:06:36Z","timestamp":1132596396000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":23,"title":["Quantum-chemical study of CHCl3\u2013SO2 association"],"prefix":"10.1063","volume":"123","author":[{"given":"Michael","family":"Hippler","sequence":"first","affiliation":[{"name":"University of Sheffield Department of Chemistry, , Sheffield S3 7HF, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2005,11,23]]},"reference":[{"key":"2023073101205272200_c1","volume-title":"The Hydrogen Bond","year":"1960"},{"key":"2023073101205272200_c2","doi-asserted-by":"publisher","first-page":"397","DOI":"10.1039\/cs9932200397","volume":"22","year":"1993","journal-title":"Chem. 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