Computations of medium strength hydrogen bonds–complexes of mono- and bi-functional carbonyl and nitrile compounds with hydrogen chloride

Autor:	Bryan F. Jones, William O. George, Rhobert Lewis, Jason M. Price
Rok vydání:	2000
Předmět:	Nitrile Hydrogen bond Stereochemistry Binding energy General Physics and Astronomy Bond length Crystallography chemistry.chemical_compound chemistry Molecule Physical and Theoretical Chemistry Acetonitrile Hydrogen chloride Cis–trans isomerism
Zdroj:	Physical Chemistry Chemical Physics. 2:4910-4917
ISSN:	1463-9084 1463-9076
DOI:	10.1039/b006028n
Popis:	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.
Databáze:	OpenAIRE
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