This title appears in the Scientific Report :
2010
Please use the identifier:
http://dx.doi.org/10.1039/c0cp00174k in citations.
Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
The short-time photodynamics (2 ps) of formamide embedded into an Ar matrix starting from the low-lying singlet excited S(1) (n(0)π*) and S(2) (ππ*) states were explored using a nonadiabatic photodynamics QM/MM approach. The interaction between formamide and the Ar matrix is taken into account at th...
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Personal Name(s): | Eckert-Maksic, M. |
---|---|
Vazdar, M. / Ruckenbauer, M. / Barbatti, M. / Müller, Th. / Lischka, H. | |
Contributing Institute: |
Jülich Supercomputing Center; JSC |
Published in: | Physical Chemistry Chemical Physics, 12 (2010) S. 12719 - 12726 |
Imprint: |
Cambridge
RSC Publ.
2010
|
Physical Description: |
12719 - 12726 |
DOI: |
10.1039/c0cp00174k |
PubMed ID: |
20737086 |
Document Type: |
Journal Article |
Research Program: |
Computational Science and Mathematical Methods Scientific Computing |
Series Title: |
Physical Chemistry Chemical Physics
12 |
Subject (ZB): | |
Publikationsportal JuSER |
The short-time photodynamics (2 ps) of formamide embedded into an Ar matrix starting from the low-lying singlet excited S(1) (n(0)π*) and S(2) (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 NH(2)˙ and HCO˙ subunits in the NH(2)˙ + HCO˙ radical pair. In addition, the argon matrix strongly influences the lifetime of the S(1) state, which increases by 211 fs relative to the gas phase. |