Structural investigation of water-acetonitrile mixtures: An ab initio, molecular dynamics and X-ray diffraction study

摘要: Abstract In this work, we present a study on water–acetonitrile (AN) mixtures by molecular dynamics ab initio and X-ray diffraction techniques. Comparison of the experimental total G ( r ) functions with results simulation shows an overall good agreement. The properties hydrogen bonded clusters (water clusters, water–AN clusters) in these have been determined. Two different types AN–water dimers were identified quantum chemical calculation. One structures proved to be true H-bonded dimer other dipole bound dimer.