Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

文献信息

发布日期 2010-08-25

DOI 10.1039/C0CP00174K

影响因子 3.676

作者

Mirjana Eckert-Maksić, Mario Vazdar, Matthias Ruckenbauer, Mario Barbatti, Thomas Müller, Hans Lischka

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摘要

The short-time photodynamics (2 ps) of formamide embedded into an Ar matrix starting from the low-lying singlet excited S1 (n0π*) and S2 (ππ*) states were explored using a nonadiabatic photodynamics QM/MM approach. The interaction between formamide and the Ar matrix is taken into account at the MM level by means of Lennard–Jones potentials. This is the first example of exploring photodissociation of formamide with full nonadiabatic dynamics in a matrix and it nicely illustrates importance of considering environmental effects on photodissociation behavior of the peptide bond. It is shown that embedding of the formamide molecule in the argon matrix has strong impact on the outcome of the process. This is illustrated by formation of the 1 : 1 complex between ammonia and CO and prevention of full separation of the NH2˙ and HCO˙ subunits in the NH2˙ + HCO˙ radical pair. In addition, the argon matrix strongly influences the lifetime of the S1 state, which increases by 211 fs relative to the gas phase.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.