Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state.

ABSTRACT: Excitation energy transfer (EET) is a key photoinduced process in biological chromophoric assemblies. Here we investigate the factors which can drive EET into efficient ultrafast sub-ps regimes. We demonstrate how a coherent transport of electronic population could facilitate this in water solvated NADH coenzyme and uncover the role of an intermediate dark charge-transfer state. High temporal resolution ultrafast optical spectroscopy gives a 54±11 fs time constant for the EET process. Nonadiabatic quantum dynamical simulations computed through the time-evolution of multidimensional wavepackets suggest that the population transfer is mediated by photoexcited molecular vibrations due to strong coupling between the electronic states. The polar aqueous solvent environment leads to the active p

SUBMITTER: Jaiswal VK 

PROVIDER: S-EPMC11162464 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature