Development of Imidazolium-Based Parameters for AMOEBA-IL.

A new approach for the efficient parametrization of the polarizable ionic liquid potential AMOEBA-IL and its application to develop parameters for imidazolium-based cations is presented. The new approach relies on the development of parameters for fragments that can be transferred to generate new molecules. The parametrization uses the original AMOEBA-IL parametrization approach, including the use of Gaussian electrostatic model-distributed multipoles (GEM-DM) for the permanent multipoles and approximation of the van der Waals parameters using quantum mechanics energy decomposition analysis (QM-EDA) data.

Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids.

Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA-IL.

Polarizable QM/MM Study of the Reaction Mechanism of --Butyloxycarbonylation of Aniline in [EMIm][BF₄].

-t e r t-butoxycarbonylation of amines in solution (water, organic solvents, or ionic liquids) is a common reaction for the preparation of drug molecules. To understand the reaction mechanism and the role of the solvent, quantum mechanical/molecular mechanical simulations using a polarizable multipolar force field with long⁻range electrostatic corrections were used to optimize the minimum energy paths (MEPs) associated with various possible reaction mechanisms employing the nudged elastic band (NEB) and the quadratic string method (QSM). The calculated reaction energies and energy barriers were compared with the corresponding gas-phase and dichloromethane results.