Comparative Study on Formamide-Water Complex

The hydrogen bonding of 1:1 complexes formed between formamide and water molecule have been investigated systematically using Hartree-Fock (HF), hybrid density functional theory (B3LYP), and post-Hartree-Fock (MP2 and CCSD(T)) methods with range of basis sets 6-31G(d), cc-pVXZ (X = D, T, Q) and aug-cc-pVYZ (Y = D, T). Three stable structures are considered on the potential energy surface of formamide and water system. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The IR frequencies, intensities, and frequency shifts are reported. This study shows that B3LYP/aug-cc-pVDZ method gives better performance for formamide-water complexes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1994-2003, 2010