Automated Reaction Transition State Search for Bimolecular Liquid-Phase Reactions Using Internal Coordinates: A Test Case for Neutral Hydrolysis

Key Points

• The aim is to automate the search for transition states in bimolecular liquid-phase reactions using internal coordinates.
• Utilized automated searching techniques for transition state identification.
• Focused on neutral hydrolysis as a test case.
• Incorporated the effects of solvation and conformational variations.
• Successfully identified transition states for neutral hydrolysis.
• Demonstrated sensitivity to initial arrangements of reactants.
• Indicated critical influence of solvation on barrier height.