Charge transfer and ultrafast nuclear motions: the complex structural dynamics of an electronically excited triamine.

ABSTRACT: Three ionization centers make 1,3,5-trimethyl-1,3,5-triazacyclohexane (TMTAC) an interesting model system to study intramolecular charge transfer (CT). Because the molecule assumes a C_s symmetric, axial-equatorial-equatorial (aee) conformation in the ground state, there are two distinct types of the nitrogen atoms. We discovered that either nitrogen atom can be ionized independently so that two molecular cations exist with different (localized) charge distributions in the Franck-Condon region. The initially localized charge can delocalize via CT, provided the molecule acquires a suitable structural geometry. These proper structures are all found to have a common structural motif that supports CT via through-space-interaction. The structural dynamics and the

SUBMITTER: Cheng X 

PROVIDER: S-EPMC5952542 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature