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Study of the mechanism of the N-CO photodissociation in N, N-dimethylformamide by direct trajectory surface hopping simulations (CROSBI ID 152180)

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Eckert-Maksić, Mirjana ; Antol, Ivana Study of the mechanism of the N-CO photodissociation in N, N-dimethylformamide by direct trajectory surface hopping simulations // The journal of physical chemistry. A, 113 (2009), 45; 12582-12590. doi: 10.1021/jp9046177

Podaci o odgovornosti

Eckert-Maksić, Mirjana ; Antol, Ivana

engleski

Study of the mechanism of the N-CO photodissociation in N, N-dimethylformamide by direct trajectory surface hopping simulations

Photodynamics of N, N-dimethylformamide (DMF) in its low lying singlet excited nO-pi* and pi-pi* states have been explored by the direct trajectory surface-hopping method based on multiconfigurational ab initio calculations. The dynamics simulations starting in the first excited singlet state (nO-pi *) showed that in 57 % of trajectories S1 excited DMF decays to the ground via the crossing seam related to N-CO bond stretching MXS1. In 41% of all trajectories, the relaxation process on the S1 PES moves the molecule into minimum where it stays trapped till the end of simulation time. In simulations starting in the second excited state all of trajectories are found to deactivate through MXS5 (S2/S1) by very fast N-CO stretching. Since the N- CO dissociation process continues in the S1 potential energy surface, the most of the population overshoots the MXS1 and leads to fully dissociated electronically excited HCO and N(CH3)2 radicals. Mechanism for their deactivation by H-C- O and C-N-C bending modes is proposed.

N; N-dimethylformamide; mechanism; photodissociation; dynamic simulations; on-the-fly surface-hopping

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Podaci o izdanju

113 (45)

2009.

12582-12590

objavljeno

1089-5639

10.1021/jp9046177

Povezanost rada

Kemija

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