Are hydrogen bonds to sulfur and oxygen different? Theoretical study of dimethylsulfide and dimethylether complexes with nitric acid

Ab initio and DFT calculations have been performed on the (CH3)(2)S-HNO3 and (CH3)(2)O-HNO3 systems. The results are discussed and compared for these complexes considering both structural and energetic consequences of the hydrogen bonding. Vibrational parameters are also presented and compared to the available experimental data. (C) 2004 Elsevier B.V. All rights reserved.