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Keywords:

  • halogen-hydride interaction;
  • metal hydrides;
  • electrostatic interaction;
  • NBO;
  • AIM

Abstract

Quantum chemical calculations have been performed to investigate the complexes of HMH[BOND]XCCH, HMH[BOND]XCF3, MH[BOND]XCCH, and MH[BOND]XCF3 (M = Be and Mg; X = Cl, Br, and I) at the MP2/aug-cc-pVTZ level. The geometrical, energetic, and spectroscopic parameters were analyzed for these complexes. The results show that the MH is a better electron donor in the halogen-hydride interaction than HMH. The enhancement of halogen-hydride interaction increases in the order of Cl < Br < I, Be < Mg, and XCCH < XCF3. The halogen-hydride interaction was understood with natural bond orbital, atoms in molecules, and electrostatic potentials. © 2012 Wiley Periodicals, Inc.