title: Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair.
abstract: The regioisomeric formal Mes2PCH2CH2B(C6F5)2FLP methane splitting products Mes2P(H)CH2CH2B(CH3)(C6F5)2and Mes2P(CH3)CH2CH2B(H)(C6F5)2were produced by indirect stepwise reactions. They were stable at 60 °C and were both characterized by X-ray diffraction. A DFT analysis revealed that their formation from the FLP and CH4would be endergonic by +6.9 and +3.6 kcal mol-1, respectively, and it indicated that methane elimination from the zwitterionic products is kinetically hindered by barriers of 54.0 and 72.3 kcal mol-1, respectively.
authors.affiliation: Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany. erker@uni-muenster.de.
authors.forename: Silke
authors.initials: S
authors.lastname: Frömel
authors.affiliation: Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany. erker@uni-muenster.de.
authors.forename: Constantin G
authors.initials: CG
authors.lastname: Daniliuc
authors.affiliation: Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany.
authors.forename: Christoph
authors.initials: C
authors.lastname: Bannwarth
authors.affiliation: Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme
authors.affiliation: Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany. erker@uni-muenster.de.
authors.forename: Kathrin
authors.initials: K
authors.lastname: Bussmann
authors.affiliation: Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany. erker@uni-muenster.de.
authors.forename: Gerald
authors.initials: G
authors.lastname: Kehr
authors.affiliation: Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany. erker@uni-muenster.de.
authors.forename: Gerhard
authors.initials: G
authors.lastname: Erker