Hydrogen Bonding Interaction in Sarcosine–Water Complex Using Ab Initio and DFT Method

The hydrogen bonding interaction in the Sarcosine (N-methylglycine)– water complex is studied using ab initio, MP2, and density functional theory (DFT/B3LYP). For this complex, binding energies, dipole–dipole interactions, chemical hardness, and chemical potential have been calculated. Three different basis sets, viz. 6-311 G, 6-311 G, and 6-311 G*, have been used to optimize the geometries by all three methods. The basis set superposition errors are also calculated, and the corrected binding energies are reported for this complex. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem 101: 97–103, 2005