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Abstract
7-(2-thienyl)-imidazo[4,5-b]pyridine (Ds) is an unnatural nucleic acid which forms stable pair with Pyrrole-2-carbaldehyde (Pa) in DNA. This Ds-Pa pair gets stablization via van der Waals interaction and shape fitting. In our previous study, we investigated the non-radiative photo-processes of Pa and also there are some studies on its stability and reactivity in the ground state. But to form a good unnatural base pair, one has to understand its stability not only in the ground state but also in the excited states after absorbing UV radiation. For this reason, in this study, we investigate the excited state photo-processes of Ds on UV irradiation and it's non-radiative decay channels. We have used EOM-EE-CCSD method to calculate the excitation energies at equilibrium. To construct the potential energy surfaces (PESs), we have employed complete active space based methods such as SA-CASSCF, MS-CASPT2 and SS-CASPT2.
Supplementary materials
Title
Investigating the non-radiative photo-processes of unnatural DNA base: 7-(2-thienyl)-imidazo[4,5-b]pyridine (Ds) - A computational study
Description
The supporting information file includes:
1. Cartesian coordinates of optimized ground state geometry of Ds.
2. Cartesian coordinates of minima of S2 state of Ds molecule.
3. CASSCF orbitals used in (8e,6o)/6-31+g(d) active space to search MECP and (10e,12o)/6-31+g(d) active space to calculate VEEs of Ds molecule.
4. Cartesian coordinates of optimized geometries of S1-S0 MECP of Ds.
5. MS-CASPT2 LIIC PES along two MECP of Ds molecule.
6. g and h-vectors and the values of topological parameters around MECP of Ds molecule.
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