Alkyl chlorides as hydrogen bond acceptors

作者：Nadas Janos; Vukovic Sinisa; Hay Benjamin P^*

来源：Computational and Theoretical Chemistry, 2012, 988: 75-80.

DOI：10.1016/j.comptc.2012.02.028

• Hydrogen bonding
• Alkyl chloride
• Weak interactions
• MP2

To gain an understanding of the role of an alkyl chloride as a hydrogen bond acceptor, geometries and interaction energies were calculated at the MP2/aug-cc-pVDZ level of theory for complexes between ethyl chloride and representative hydrogen donor groups. The results establish that these donors, which include hydrogen cyanide, methanol, nitrobenzene, pyrrole, acetamide, and N-methylurea, form X-H center dot center dot center dot Cl hydrogen bonds (X = C,N,O) of weak to moderate strength, with Delta E values ranging from -2.8 to -5.3 kcal/mol.

• 出版日期2012-5-15