Understanding the solubilization of Ca acetylide with a new computational model for ionic pairs
Mikhail V. Polynski, Mariia Sapova, Valentine P. Ananikov
Abstract
Constructing the carbon framework from a carbon-neutral source: a new computational model for ionic pairs in solution based on DFTB MD and DFT helps to propose a strategy for sustainable organic transformations with solid CaC<sub>2</sub>.
Topics & Concepts
SolubilityChemistryIonic bondingThermodynamicsGas phaseMolecular dynamicsComputational chemistryIonPhysical chemistryOrganic chemistryPhysicsAdvanced Chemical Physics StudiesMolecular Junctions and NanostructuresIonic liquids properties and applications