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Issue 31, 2011
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Jet-cooled hydrates of Chiral (S) 1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): structure and mechanism of formation

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Abstract

The mechanism of formation of hydrates of chiral (S) 1,2,3,4-tetrahydro-3-isoquinoline (THIQM) with two water molecules has been investigated in jet-cooled condition by means of resonance-enhanced two-photon ionization and IR–UV double resonance experiments. Quantum chemical calculations reveal that only one isomer of the THIQM is involved in the THIQM-(H2O)2 complex formation, in contrast with what was observed for THIQM-(H2O). Anharmonic vibration calculations allowed unambiguous assignment of THIQM-(H2O)2 to a complex resulting from the addition of a water molecule on the most stable THIQM-(H2O) complex. A sequential mechanism for complex formation has been deduced from these results.

Graphical abstract: Jet-cooled hydrates of Chiral (S) 1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): structure and mechanism of formation

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Publication details

The article was received on 28 Mar 2011, accepted on 02 Jun 2011 and first published on 20 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP20939F
Citation: Phys. Chem. Chem. Phys., 2011,13, 13985-13991
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    Jet-cooled hydrates of Chiral (S) 1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): structure and mechanism of formation

    K. Le Barbu-Debus, A. Sen, M. Broquier and A. Zehnacker, Phys. Chem. Chem. Phys., 2011, 13, 13985
    DOI: 10.1039/C1CP20939F

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