Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study

• Published in: The journal of physical chemistry. B Vol. 116; no. 51; pp. 14892 - 14902
• Main Authors: Reddy, Sandeep K, Balasubramanian, Sundaram
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 27.12.2012
• Subjects: Carbonates; Dimethyl; Liquid phases; Liquids; Molecular dynamics; Molecular structure; Solvents; Trajectories

A density functional theory based Car–Parrinello molecular dynamics simulation of liquid dimethyl carbonate, an environmentally benign solvent, has been carried out to study its structure and dynamics. Conformational excitations of the molecule have been probed in both its gas and liquid phases. Whi...