Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

Literature Information

Publication Date 2010-04-21
DOI 10.1039/B926608A
Impact Factor 3.676
Authors

Irene Conti, Piero Altoè, Marco Stenta, Marco Garavelli


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Abstract

We have employed hybrid CASPT2//CASSCF/AMBER calculations to map the 1La(1ππ*) deactivation path of a single quantum mechanical adenine in a d(A)10·d(T)10 double strand in water that is treated at the molecular mechanics level. We find that (a) the La relaxation route is flatter in DNA than in vacuo and (b) the La relaxation energy in DNA is much larger than the stabilization energy of the corresponding La excimer. An intra-monomer relaxation process is found to be compatible with the multiexponential decay recorded in DNA, possibly including the longer (>100 ps) lifetime component.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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