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M. Heshmat et al.
50. Rinne BL, Lathem AP, Heiden ZM (2017) Influence of Intramolecular vs. Intermolecular
Phosphonium-Borohydrides in Catalytic Hydrogen, Hydride, and Proton Transfer Reactions.
Dalton Trans 46:9382–9393. https://doi.org/10.1039/C7DT01693J
51. Rokob TA, Hamza A, Stirling A, Soós T, Pápai I (2008) Turning Frustration into Bond
Activation: a Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated
Lewis Pairs. Angew Chem Int Ed 47:2435–2438. https://doi.org/10.1002/anie.200705586
52. Hamza A, Stirling A, Rokob TA, Pápai I (2009) Mechanism of Hydrogen Activation by
Frustrated Lewis Pairs: A Molecular Orbital Approach. Int J Quantum Chem 109:2416–
2425. https://doi.org/10.1002/qua.22203
53. Rokob TA, Bakó I, Stirling A, Hamza A, Pápai I (2013) Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric
Field? J Am Chem Soc 135:4425–4437. https://doi.org/10.1021/ja312387q
54. Grimme S, Kruse H, Goerigk L, Erker G (2010) The Mechanism of Dihydrogen Activation
by Frustrated Lewis Pairs Revisited. Angew Chem Int Ed 49:1402–1405. https://doi.org/10.
1002/anie.200905484
55. Heshmat M, Privalov T (2018) The H 2 -cleavage by Frustrated Lewis Pairs Characterized
by the Energy Decomposition Analysis of Transition States: An Alternative of the ElectronTransfer and the Electric-Field Models. J Phys Chem a 122:7202–7211. https://doi.org/10.
1021/acs.jpca.8b06830
56. Liu L, Lukose B, Ensing B (2017) Hydrogen Activation by Frustrated Lewis Pairs Revisited
by Metadynamics Simulations. J Phys Chem C 121:2046–2051. https://doi.org/10.1021/acs.
jpcc.6b09991
57. Yepes D, Jaque P, Fernandez I (2016) Deeper Insight into the Factors Controlling H 2 Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs. Chem Eur J 22:18801–
18809. https://doi.org/10.1002/chem.201603889
58. Yepes D, Jaque P, Fernandez I (2018) Hydrogenation of Multiple Bonds by Geminal
Aminoborane-Based Frustrated Lewis Pairs. Chem. Eur J 24:8833–8840. https://doi.org/10.
1002/chem.201800864
59. Liu L, Vankova N, Heine T (2016) A Kinetic Study on the Reduction of CO 2 by Frustrated
Lewis Pairs: From Understanding to Rational Design. Phys Chem Chem Phys 18:3567–
3574. https://doi.org/10.1039/C5CP06925D
60. Ashley AE, Herrington TJ, Wildgoose GG, Zaher H, Thompson AL, Rees NH, Krämer T,
O’Hare D (2011) Separating Electrophilicity and Lewis Acidity: The Synthesis, Characterization, and Electrochemistry of the Electron Deficient Tris(aryl)boranes B(C 6 F 5 ) 3-n (C 6 Cl 5 ) n
(n = 1–3). J Am Chem Soc 133:14727–14740. https://doi.org/10.1021/ja205037t
61. Gyömöre Á, Bakos M, Földes T, Pápai I, Domján A, Soós T (2015) Moisture-Tolerant
Frustrated Lewis Pair Catalyst for Hydrogenation of Aldehydes and Ketones. ACS Catal
5:5366–5372. https://doi.org/10.1021/acscatal.5b01299
62. Schirmer B, Grimme S (2013) Quantum Chemistry of FLPs and Their Activation of Small
Molecules: Methodological Aspects. Top. Curr. Chem. 332:213–230. https://doi.org/10.1007/
128_2012_389
63. Das S, Pati SK (2017) On the Mechanism of Frustrated Lewis Pair Catalyzed Hydrogenation of
Carbonyl Compounds. Chem Eur J 23:1078–1085. https://doi.org/10.1002/chem.201602774
64. Liu L, Brandenburg JG, Grimme S (2017) On the Hydrogen Activation by Frustrated Lewis
Pairs in the Solid State: Benchmark Studies and Theoretical Insights. Philos Trans R Soc a
375:20170006. https://doi.org/10.1098/rsta.2017.0006
65. Heshmat M, Privalov T (2017) Carbonyl Activation by Borane Lewis Acid Complexation:
Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic
Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate. Chem Eur J
23:9098–9113. https://doi.org/10.1002/chem.201700437
66. Heshmat M, Privalov T (2017) A Prediction of Proton-Catalyzed Hydrogenation of Ketones
in Lewis Basic Solvent via Facile Splitting of Hydrogen Molecule. Chem Eur J 23:1036–
1039. https://doi.org/10.1002/chem.201605443
M. Heshmat et al.
50. Rinne BL, Lathem AP, Heiden ZM (2017) Influence of Intramolecular vs. Intermolecular
Phosphonium-Borohydrides in Catalytic Hydrogen, Hydride, and Proton Transfer Reactions.
Dalton Trans 46:9382–9393. https://doi.org/10.1039/C7DT01693J
51. Rokob TA, Hamza A, Stirling A, Soós T, Pápai I (2008) Turning Frustration into Bond
Activation: a Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated
Lewis Pairs. Angew Chem Int Ed 47:2435–2438. https://doi.org/10.1002/anie.200705586
52. Hamza A, Stirling A, Rokob TA, Pápai I (2009) Mechanism of Hydrogen Activation by
Frustrated Lewis Pairs: A Molecular Orbital Approach. Int J Quantum Chem 109:2416–
2425. https://doi.org/10.1002/qua.22203
53. Rokob TA, Bakó I, Stirling A, Hamza A, Pápai I (2013) Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric
Field? J Am Chem Soc 135:4425–4437. https://doi.org/10.1021/ja312387q
54. Grimme S, Kruse H, Goerigk L, Erker G (2010) The Mechanism of Dihydrogen Activation
by Frustrated Lewis Pairs Revisited. Angew Chem Int Ed 49:1402–1405. https://doi.org/10.
1002/anie.200905484
55. Heshmat M, Privalov T (2018) The H 2 -cleavage by Frustrated Lewis Pairs Characterized
by the Energy Decomposition Analysis of Transition States: An Alternative of the ElectronTransfer and the Electric-Field Models. J Phys Chem a 122:7202–7211. https://doi.org/10.
1021/acs.jpca.8b06830
56. Liu L, Lukose B, Ensing B (2017) Hydrogen Activation by Frustrated Lewis Pairs Revisited
by Metadynamics Simulations. J Phys Chem C 121:2046–2051. https://doi.org/10.1021/acs.
jpcc.6b09991
57. Yepes D, Jaque P, Fernandez I (2016) Deeper Insight into the Factors Controlling H 2 Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs. Chem Eur J 22:18801–
18809. https://doi.org/10.1002/chem.201603889
58. Yepes D, Jaque P, Fernandez I (2018) Hydrogenation of Multiple Bonds by Geminal
Aminoborane-Based Frustrated Lewis Pairs. Chem. Eur J 24:8833–8840. https://doi.org/10.
1002/chem.201800864
59. Liu L, Vankova N, Heine T (2016) A Kinetic Study on the Reduction of CO 2 by Frustrated
Lewis Pairs: From Understanding to Rational Design. Phys Chem Chem Phys 18:3567–
3574. https://doi.org/10.1039/C5CP06925D
60. Ashley AE, Herrington TJ, Wildgoose GG, Zaher H, Thompson AL, Rees NH, Krämer T,
O’Hare D (2011) Separating Electrophilicity and Lewis Acidity: The Synthesis, Characterization, and Electrochemistry of the Electron Deficient Tris(aryl)boranes B(C 6 F 5 ) 3-n (C 6 Cl 5 ) n
(n = 1–3). J Am Chem Soc 133:14727–14740. https://doi.org/10.1021/ja205037t
61. Gyömöre Á, Bakos M, Földes T, Pápai I, Domján A, Soós T (2015) Moisture-Tolerant
Frustrated Lewis Pair Catalyst for Hydrogenation of Aldehydes and Ketones. ACS Catal
5:5366–5372. https://doi.org/10.1021/acscatal.5b01299
62. Schirmer B, Grimme S (2013) Quantum Chemistry of FLPs and Their Activation of Small
Molecules: Methodological Aspects. Top. Curr. Chem. 332:213–230. https://doi.org/10.1007/
128_2012_389
63. Das S, Pati SK (2017) On the Mechanism of Frustrated Lewis Pair Catalyzed Hydrogenation of
Carbonyl Compounds. Chem Eur J 23:1078–1085. https://doi.org/10.1002/chem.201602774
64. Liu L, Brandenburg JG, Grimme S (2017) On the Hydrogen Activation by Frustrated Lewis
Pairs in the Solid State: Benchmark Studies and Theoretical Insights. Philos Trans R Soc a
375:20170006. https://doi.org/10.1098/rsta.2017.0006
65. Heshmat M, Privalov T (2017) Carbonyl Activation by Borane Lewis Acid Complexation:
Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic
Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate. Chem Eur J
23:9098–9113. https://doi.org/10.1002/chem.201700437
66. Heshmat M, Privalov T (2017) A Prediction of Proton-Catalyzed Hydrogenation of Ketones
in Lewis Basic Solvent via Facile Splitting of Hydrogen Molecule. Chem Eur J 23:1036–
1039. https://doi.org/10.1002/chem.201605443