2006
DOI: 10.1039/b604610j
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Photophysics of intramolecularly hydrogen-bonded aromatic systems: ab initio exploration of the excited-state deactivation mechanisms of salicylic acid

Abstract: Excited state reaction paths and the corresponding energy profiles of salicylic acid have been determined with the CC2 method, which is a simplified version of singles-and-doubles coupled cluster theory. At crucial points of the potential energy hypersurfaces, single-point energy calculations have been performed with the CASPT2 method (second-order perturbation theory based on the complete active space self-consistent field reference). Hydrogen transfer along the intramolecular hydrogen bond as well as torsion… Show more

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Cited by 134 publications
(145 citation statements)
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“…This ESIPT scenario is rather similar to several simply hydrogen-bonded systems recently discussed. [44][45][46][47] To shed more light on the actual photochemistry of BP(OH)A C H T U N G T R E N N U N G (NH 2 ), molecular dynamics studies should be carried out. These simulations could quantify the actual fraction of systems that react through the O-and Nchannels and, more critically, the efficiency of the nonradiative processes through the CIs.…”
Section: Discussionmentioning
confidence: 99%
“…This ESIPT scenario is rather similar to several simply hydrogen-bonded systems recently discussed. [44][45][46][47] To shed more light on the actual photochemistry of BP(OH)A C H T U N G T R E N N U N G (NH 2 ), molecular dynamics studies should be carried out. These simulations could quantify the actual fraction of systems that react through the O-and Nchannels and, more critically, the efficiency of the nonradiative processes through the CIs.…”
Section: Discussionmentioning
confidence: 99%
“…This effect is not limited to hydrogen bonding with water, but may also play a role in base pairing and in intramolecular hydrogen bonds. This coordinate can be thought of as an analogue of the N-H stretch coordinate correlated with a πσ* state, and its associated conical intersections 75,[99][100][101][102] . In the latter case, if the πσ* potential surface fails to reconnect with S0, the hydrogen can actually dissociate.…”
Section: Intermolecular Effects -Clustersmentioning
confidence: 99%
“…As in salicylic acid, no ESIHT occurs but an H dislocation has been observed. [22,25] It should further be noted that RI-CC2 calculations also show a single minimum in the pp* state (S 1 ), [23,24] but due to the extremely flat potential energy surfaces obtained from these analyses the extent of an H dislocation cannot be given precisely.…”
Section: Introductionmentioning
confidence: 97%