Photodynamics of proton transfer in 5,6,7,8-tetrahydrobiopterin molecules
The spectral, luminescent, and photochemical properties of 5,6,7,8-tetrahydrobiopterin (THBP) were studied using hybrid quantum-classical molecular dynamics of various electronic states. Lactam-lactim tautomerism with proton transfer between the nitrogen and oxygen atoms of the pyrimidine ring of THBP was analyzed. Integrated photostatic optical spectra of THBP were obtained based on quantum-classical molecular dynamics trajectories. Nonadiabatic molecular dynamics methods and electronic excitation calculations using mixed initial states with opposite spins were used to simulate the photodissipation of chromophores. The probabilistic nature of these processes was ensured by the stochastic function of the least switching method for hopping between surfaces. A search for conical intersections of the potential energy surfaces of states of electronically excited THBP was conducted for the optimized molecule in the ground and transition states. Photostatic optical spectra and photodynamic dissociation trajectories were obtained.
Keywords
photochemistry,
quantum-classical dynamics,
nonadiabatics,
pterin photodynamics,
tetrahydrobiopterinAuthors
| Pomogaev Vladimir A. | Tomsk State University; Saint Petersburg State University | vapom@mail.tsu.ru |
| Buglak Andrey A. | Saint Petersburg State University | a.buglak@spbu.ru |
| Kubenko Varvara G. | Saint Petersburg State University | st063382@student.spbu.ru |
| Kononov Alexey I. | Saint Petersburg State University | a.kononov@spbu.ru |
Всего: 4
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