Abstract
The proton transfer mechanism of 6AI trimer in cyclohexane has been theoretical study by time-dependent density functional theoretical methods. After three 6AI monomers are connected to form trimer by hydrogen bonds, the calculated absorption spectra confirm that the experimental absorption peaks of 6AI monomer (about 280 nm) and 6AI trimer (310 nm) are attributed to the 6AI trimer and TPT tautomer respectively. Through the potential energy curves and the potential energy surface, it can be concluded that the 6AI trimer reaches the TPT tautomer in the S1 state through the concerted mechanism rather than the stepwise mechanism.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
