2007
DOI: 10.1021/cr068021k
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Abstract: ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

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Cited by 62 publications
(58 citation statements)
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References 115 publications
(277 reference statements)
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“…The reaction starts with a π-π * excitation to the S 1 state (red). The excitation energy is 4.88 eV (254 nm), which is in good agreement with the experimental value of 4.66 eV (266 nm) 20 . At 2.12 Å, the lone pair states (green) cross the S 1 forming a three-state CoIn and are more and more stabilized with increasing C1-Cl distance, while their character changes from nπ * to nσ *.…”
Section: Bond Cleavage Of Ph2ch–clsupporting
confidence: 88%
“…The reaction starts with a π-π * excitation to the S 1 state (red). The excitation energy is 4.88 eV (254 nm), which is in good agreement with the experimental value of 4.66 eV (266 nm) 20 . At 2.12 Å, the lone pair states (green) cross the S 1 forming a three-state CoIn and are more and more stabilized with increasing C1-Cl distance, while their character changes from nπ * to nσ *.…”
Section: Bond Cleavage Of Ph2ch–clsupporting
confidence: 88%
“…A similar broad distribution was reported for photo-detached electrons from I - [29]. The underlying assumption of all previous interpretations on the reaction dynamics of photo-excited benzhydryl halides was that homolysis would exclusively lead to geminate radical pairs (GRPs) [6][7][8][9][10]. We see no good arguments for this assumption.…”
Section: Conversion Of Radical Pairs To Ion Pairs By Electron Transfersupporting
confidence: 48%
“…At first sight, the early reaction steps leading to the chemically relevant fragment populations might not seem very important, as the large majority of bimolecular reactions proceed at best in the diffusional limit. Yet, the early events have been investigated in great detail by Peters and co-workers [6][7][8][9][10]. Their aim was not only the elucidation of the bond cleavage and the subsequent reaction steps, but the hope to obtain information on the rates and barriers for the reverse processes leading to bond formation [10].…”
Section: Introductionmentioning
confidence: 99%
“…To examine the applicability of the Q-Chem–Amber interface, we simulated the S N 1 fragmentation of tert -butyl chloride in water (Hartsough & Merz, 1995; Peters, 2007), t-Bu-Cl → t-Bu + + Cl − , in which water plays an indispensable role. For such a charge separation reaction, the proper treatment of long range electrostatic interactions and boundary condition is expected to be very important and spherical boundary condition would not sufficient in this case.…”
Section: Examplesmentioning
confidence: 99%