A DFT and AIM study of the interactions of pyridine and pyrazine with alkali hydrides. Identification of dihydrogen bonds involving aromatic C-H hydrogen

作者：Samanta Amit K; Datta Dipankar^*

来源：Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry , 2010, 49(2): 176-179.

• Theoretical chemistry
• Density functional calculations
• Atom-in-molecule analysis
• Dihydrogen bonds
• Bond critical point
• Interaction energy
• Ammonia borane dimer

The interactions of pyridine (py) and pyrazine (pz) with LiH. NaH and KH are studied by DFT at the B3LYP/6-311++g(2d.p) level. The interaction energies corrected for BSSE lie in the ran(,c -86.7 to -38.8 kJ mol(-1). Dihydrogen bonds are observed only for the py-KH and pz-KH systems with distances 2.27 and 2.17 angstrom respectively. AIM analyses show presence of bond critical points. associated with an electron density of 0.011-0.013. Our calculations On the ammonia borane dimer, where presence of dihydrogen bond is authentic, at the same level of theory reveal that the electron density at the bond critical points of the dihydrogen bonds (of calculated lengths 2.03-2.05 angstrom) is 0.015.

• 出版日期2010-2