SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?

Publication date: Available online 30 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Takuma Otomo, Haruya Suzuki, Ryusei Iida, Toshiyuki Takayanagi

Source: Computational and Theoretical Chemistry - April 30, 2021 Category: Chemistry Source Type: research