Unconventional H-bonds: SH center dot center dot center dot N Interaction

作者：Solimannejad Mohammad^*; Scheiner Steve

来源：International Journal of Quantum Chemistry, 2011, 111(12): 3196-3200.

DOI：10.1002/qua.22637

• red shift
• AIM
• NBO
• radical

Quantum calculations at the MP2/aug-cc-pVDZ level are used to analyze the SH center dot center dot center dot N H-bond in complexes pairing H2S and SH radical with NH3, N(CH3)(3), NH2NH2, and NH2N(CH3)(2). Complexes form nearly linear H-bonds in which the S-H covalent bond elongates and shifts its stretching frequency to the red. Binding energies vary from 14 kJ/mol for acceptor NH3 to a maximum of 22 kJ/mol for N(CH3)(3) and N(CH3)(2)NH2. Analysis of geometric, vibrational, and electronic data indicate that the SH center dot center dot center dot N interaction involving SH is slightly stronger than that in which the closed-shell H2S serves as donor.

• 出版日期2011-10