2015
DOI: 10.2147/rtc.s83255
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Switching of carbene spin states: effect of hydrogen bond donors

Abstract: Quantum chemical calculations predict that the spin states of simple carbenes can be switched over from triplet to singlet via hydrogen bonding, and thus the spin specificity of their reactions can be tuned. The stability of the singlet state of simple carbenes like: CH 2 increases due to hydrogen bond formation with a single molecule of water or methanol, although the triplet state is found to be the ground state. However, the most dramatic effect of spin switch is found for diphenylcarbene (Ph 2 C), which be… Show more

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Cited by 2 publications
(1 citation statement)
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“…System A is the most interesting, as structures in the immediate vicinity of the TSS had no diradical character, suggesting that this TSS is closed shell (perhaps zwitterionic; vide infra ) in nature, despite the fact that it leads to a diradical intermediate. Having a zwitterionic TSS in a (di)­radical-forming reaction opens up avenues for rate modulation not usually associated with radical-forming processes …”
Section: Resultsmentioning
confidence: 99%
“…System A is the most interesting, as structures in the immediate vicinity of the TSS had no diradical character, suggesting that this TSS is closed shell (perhaps zwitterionic; vide infra ) in nature, despite the fact that it leads to a diradical intermediate. Having a zwitterionic TSS in a (di)­radical-forming reaction opens up avenues for rate modulation not usually associated with radical-forming processes …”
Section: Resultsmentioning
confidence: 99%