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https://www.selleckchem.com/products/SB-203580.html For validation of ab initio results, the fundamental vibration frequencies and absorption cross sections of the principal sulfur hexafluoride isotopologue are calculated, giving good agreement with cold (180 K) and room temperature (296 K) experimental spectra. Absorption cross sections calculated from our preliminary line list agree much better with these observations than the simulations using SF6 line-by-line lists constructed from effective models included in currently available spectroscopic databases.Considering that a molecular-level understanding of the azeotropic ethanol-water system can contribute to the search of new methodologies and/or modifications of industrial separation methods, this study tries to provide some clues to understand why azeotropes should be expected for ethanol, but not for methanol. Our exploration of the potential energy surface of (ethanol)6-water heteroheptamers, carried out at the B3LYP-D3/6-311++G(d,p) level, shows these heteroclusters to exhibit a cyclic structure where the cooperativity effects between the OH···O HBs is a fundamental ingredient. An analysis of this cooperativity clearly indicates that ethanol-water systems will exhibit a similarly high stability as the heterocluster size approaches the azeotrope. However, a similar behavior should not be expected for the methanol-containing analogues. A comparison between (ethanol)7, (ethanol)6-water, (methanol)7, and (methanol)6-water shows the ethanol-containing systems to be significantly more stable than the methanol-containing analogues. This result is probably due to the fact that the OH···O HBs are weaker than those found between ethanol molecules. However, our atoms in molecule (AIM) and noncovalent interaction (NCI) analyses unambiguously show that important contributors to the enhanced stability of the ethanol-containing clusters are the secondary van der Waals interactions between ethyl groups, which are not observ

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