Theoretical study of the structure of phenol-ammonia complexes subject to proton transfer

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DOIResolve DOI: http://doi.org/10.1016/S0009-2614(00)01439-1
AuthorSearch for: ; Search for:
TypeArticle
Journal titleChemical Physics Letters
Volume334
Issue1-3
Pages127135; # of pages: 9
AbstractStructures and energies are reported of several phenol�ammonia complexes before and after excited-state proton transfer. Structures stable after this transfer are found for four 1:5 conformers, two 1:4 conformers and one 1:3 conformer. In two excited 1:5 conformers and one excited 1:4 conformer transfer is exothermic across a fairly low barrier. The results are used to analyze the observed transfer dynamics.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327528
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Record identifiere244506e-5367-4e5a-8e47-c3e34332bce2
Record created2009-09-10
Record modified2016-05-09
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