کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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5395135 | 1392229 | 2011 | 8 صفحه PDF | دانلود رایگان |
We propose mechanisms which describe the photoinduced disruption of the intramolecular H-bond in the stable enol form of acetylacetone. The study was performed with the second-order approximate coupled cluster singles and doubles model CC2. The basis set aug-cc-pVDZ was applied. The excited-state reaction paths of the rotations around CC, CC and CO bonds were investigated using both coordinate-driven (relaxed scan) and linear interpolation in internal coordinates (LIIC) approaches. We show that the 1ÏÏâ excited states of the rotations around the CC double bond relax in, a completely barrierless manner, to the ground state via S0-S1 conical intersections. This is the main relaxation channel of the excited states associated with the disruption of the strong H-bond in the enol form of acetylacetone. The CC and CO rotations did not show such mechanisms.
Energy-level diagram of acetylacetone.
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 152-159