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• W2008199690 abstract "Ab initio calculations are reported for HCl complexes of CH2CO, CH3HCO, (CH3)2CO, HCN, CH3CN, C2H5CN, HCOCN and CH3COCN. Comparison with experimentally determined values of hydrogen bond energy, HCl wavenumber shifts and bond lengths for the four smallest complexes suggest a suitable method and basis set is B3LYP/6-311++G(2d,2p). In the case of CH3HCO there are two possible isomers in which the HCl is cis and trans to the aldehydic H atom (low and high energy forms respectively). The two bi-functional complexes each have three possible isomers; HCl may bond to the nitrile group, to the carbonyl group cis to the nitrile or to the carbonyl group trans to the nitrile. Calculated values of hydrogen bond energy, harmonic HCl, CO and CN stretching modes, hydrogen bond lengths and other associated lengths and angles are reported for all seven mono- and all six bi-functional complexes and compared with experimentally determined values, when known. These properties are predicted in other cases, including those of the newly described high energy complex of CH3HCO, and those of three newly described complexes of both HCOCN and CH3COCN." @default.
• W2008199690 created "2016-06-24" @default.
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• W2008199690 date "2000-01-01" @default.
• W2008199690 modified "2023-09-27" @default.
• W2008199690 title "Computations of medium strength hydrogen bonds–complexes of mono- and bi-functional carbonyl and nitrile compounds with hydrogen chloride" @default.
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• W2008199690 doi "https://doi.org/10.1039/b006028n" @default.
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