{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:01:07Z","timestamp":1753873267375,"version":"3.41.2"},"reference-count":90,"publisher":"AIP Publishing","issue":"5","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2013,8,7]]},"abstract":"<jats:p>A hybrid, sequential statistical physics\u2013quantum mechanical electronic\u2013quantum mechanical nuclei approach has been applied to study the C\u2013H stretching frequencies of bare fluoroform dissolved in liquid krypton under cryogenic conditions (at \u223c130 K), as well as upon blue shifting hydrogen bonding interactions with dimethylether in the same solvent. The structure of the liquid at 130 K was generated by Monte Carlo simulations of cryogenic Kr solutions containing either fluoroform or fluoroform and dimethylether molecules. Statistically uncorrelated configurations were appropriately chosen from the equilibrated MC runs and supermolecular clusters containing solute and solvent molecules (either standalone or embedded in the \u201cbulk\u201d part of the solvent treated as a polarizable continuum) were subjected to quantum mechanical electronic (QMel) and subsequent quantum mechanical nuclei (QMnuc) calculations. QMel calculations were implemented to generate the in-liquid 1D intramolecular C\u2013H stretching vibrational potential of the fluoroform moiety and subsequently in the QMnuc phase the corresponding anharmonic C\u2013H stretching frequency was computed by diagonalization techniques. Finally, the constructed vibrational density of states histograms were compared to the experimental Raman bands. The calculated anharmonic vibrational frequency shifts of the fluoroform C\u2013H stretching mode upon interaction with dimethylether in liquid Kr are in very good agreement with the experimental data (20.3 at MP2 level vs. 16.6 cm\u22121 experimentally). Most of this relatively large frequency blue shift is governed by configurations characterized by a direct C\u2013H\u22efO contact between monomers. The second population detected during MC simulations, characterized by reversed orientation of the monomers, has a minor contribution to the spectral appearance. The experimentally observed trend in the corresponding bandwidths is also correctly reproduced by our theoretical approach. Solvation of the fluoroform monomer, according to experiment, results in small C\u2013H stretching frequency red shift (\u223c\u22122 cm\u22121), while our approach predicts a blue shift of about 10 cm\u22121. By a detailed analysis of the anharmonic C\u2013H stretching frequency dependence on the position of the nearest solvent krypton atom and also by analyzing the vibrational Stark effect induced by the local fluctuating field component parallel to the C\u2013H axis, we have derived several conclusions related to these observations. The frequency vs. C\u22efKr distance dependence shows appreciable fluctuations and even changes in sign at R values close to the maximum of the C\u22efKr radial distribution function, so that most of the first-shell Kr atoms are located at positions at which the CH frequency shifts acquire either small negative or small positive values. It so happens, therefore, that even the actual sign of the frequency shift is strongly dependent on the correct description of the first solvation shell around CF3H by the Monte Carlo method, much more than the other in-liquid properties calculated by similar approaches.<\/jats:p>","DOI":"10.1063\/1.4816282","type":"journal-article","created":{"date-parts":[[2013,8,2]],"date-time":"2013-08-02T23:06:15Z","timestamp":1375484775000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Solvation of fluoroform and fluoroform\u2013dimethylether dimer in liquid krypton: A theoretical cryospectroscopic study"],"prefix":"10.1063","volume":"139","author":[{"given":"Emilija","family":"Kohls","sequence":"first","affiliation":[{"name":"Ss. Cyril and Methodius University 1 Institute of Chemistry, Faculty of Science, , P.O. Box 162, 1001 Skopje, Republic of Macedonia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anastas","family":"Mishev","sequence":"additional","affiliation":[{"name":"Ss. Cyril and Methodius University 2 Faculty of Computer Science and Engineering, , P.O. Box 393, 1001 Skopje, Republic of Macedonia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ljup\u010do","family":"Pejov","sequence":"additional","affiliation":[{"name":"Ss. Cyril and Methodius University 1 Institute of Chemistry, Faculty of Science, , P.O. Box 162, 1001 Skopje, Republic of Macedonia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2013,8,2]]},"reference":[{"key":"2023070322292858600_c1","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1021\/cr9900331","volume":"100","year":"2000","journal-title":"Chem. 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