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doi.org/10.1002/cphc.201402450
85. Pu M, Heshmat M, Privalov T (2017) Liberation of H 2 from (o-C 6 H 4 Me) 3 P—H (+) + (−) H—
B(p-C 6 F 4 H) 3 Ion-Pair: a Transition-State in the Minimum Energy Path versus the Transient
Species in Born-Oppenheimer Molecular Dynamics. J Chem Phys 147(014303):1–15. https://
doi.org/10.1063/1.4989672
86. Ullrich M, Lough AJ, Stephan DW (2009) Reversible, Metal-Free, Heterolytic Activation of
H 2 at Room Temperature. J Am Chem Soc 131:52–53. https://doi.org/10.1021/ja808506t
87. Heshmat M, Privalov T (2018) Structurally Flexible Oxocarbenium/Borohydride Ion Pair:
Dynamics of Hydride Transfer on the Background of Conformational Roaming. J Phys Chem
a 122:5098–5106. https://doi.org/10.1021/acs.jpca.8b02151
88. Heshmat M, Privalov T (2018) Surprisingly Flexible Oxonium/Borohydride Ion Pair
Configurations. J Phys Chem a 122:3713–3727. https://doi.org/10.1021/acs.jpca.7b11851
89. Daru J, Bako I, Stirling A, Pápai I (2019) Mechanism of Heterolytic Hydrogen Splitting
by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models. ACS Catal 9:6049–
6057. https://doi.org/10.1021/acscatal.9b01137
90. Sumerin V, Schulz F, Atsumi M, Wang C, Nieger M, Leskelä M, Repo T, Pyykkö P, Rieger
B (2008) Molecular Tweezers for Hydrogen: Synthesis, Characterization, and Reactivity. J
Am Chem Soc 130:14117–14119. https://doi.org/10.1021/ja806627s
91. Bertini
F,
Lyaskovskyy
V,
Timmer
BJJ,
de
Kanter
FJJ,
Lutz
M, Ehlers AW, Slootweg JC, Lammertsma K (2012) Preorganized Frustrated Lewis
Pairs. J Am Chem Soc 134:201–204. https://doi.org/10.1021/ja210214r
92. Heshmat M, Privalov T (2017) Testing the Nature of Reaction Coordinate Describing Interaction of H 2 with Carbonyl Carbon, Activated by Lewis Acid Complexation, and the Lewis
Basic Solvent: a Born-Oppenheimer Molecular Dynamics Study with Explicit Solvent. J
Chem Phys 147(094302):1–14. https://doi.org/10.1063/1.4999708
93. Houghton AY, Autrey T (2017) Calorimetric Study of the Activation of Hydrogen
by Tris(pentafluorophenyl)borane and Trimesitylphosphine. J Phys Chem A 121:8785–
8790. https://doi.org/10.1021/acs.jpca.7b08582
94. Xing JY, Buffet JC, Rees NH, Nørby P, O’Hare D (2016) Hydrogen Cleavage by Solid-Phase
Frustrated Lewis Pairs. Chem Commun. 52:10478–10481. https://doi.org/10.1039/C6CC04
937K
95. Trunk M, Teichert JF, Thomas A (2017) Room-Temperature Activation of Hydrogen by
Semi-Immobilized Frustrated Lewis Pairs in Microporous Polymer Networks. J Am Chem
Soc 139:3615–3618. https://doi.org/10.1021/jacs.6b13147
96. Wang L, Kehr G, Daniliuc CG, Brinkkötter M, Wiegand T, Wübker A-L, Eckert H, Liu L, Brandenburg JG, Grimme S, Erker G (2018) Solid State Frustrated Lewis Pair Chemistry. Chem
Sci 9:4859–4865. https://doi.org/10.1039/C8SC01089G
97. Ye J, Johnson JK (2015) Design of Lewis Pair-Functionalized Metal Organic Frameworks for
CO 2 Hydrogenation. ACS Catal 5:2921–2928. https://doi.org/10.1021/acscatal.5b00396
98. Ye J, Johnson JK (2015) Screening Lewis Pair Moieties for Catalytic Hydrogenation of CO 2 in
Functionalized UiO-66. ACS Catal 5:6219–6229. https://doi.org/10.1021/acscatal.5b01191
99. Li L, Zhang S, Ruffley JP, Johnson JK (2019) Energy Efficient Formaldehyde Synthesis by
Direct Hydrogenation of Carbon Monoxide in Functionalized Metal-Organic Frameworks.
ACS Sustainable Chem Eng 7:2508–2515. https://doi.org/10.1021/acssuschemeng.8b05413
100. Niu Z, Gunatilleke WB, Sun Q, Lan PC, Perman J, Ma J-G, Cheng Y, Aguila B, Ma S (2018)
Metal-Organic Framework Anchored with a Lewis Pair as a New Paradigm for Catalysis.
Chem 4:1–13. https://doi.org/10.1016/j.chempr.2018.08.018
101. Stephan DW (2018) Frustrated Lewis Pair Chemistry Meets Metal-Organic Frameworks.
Chem 4:2483–2465. https://doi.org/10.1016/j.chempr.2018.09.008
102. Hesmat M, Ensing B (2020) Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study. J Phys Chem
A 124:6399–6410. https://doi.org/10.1021/acs.jpca.0c03108
M. Heshmat et al.
84. Pu M, Privalov T (2014) How Frustrated Lewis Acid/Base Systems Pass Through TransitionState Regions: H 2 Cleavage by [tBu 3 P/B(C 6 F 5 ) 3 ]. Chem Phys Chem 15: 2936–2944. https://
doi.org/10.1002/cphc.201402450
85. Pu M, Heshmat M, Privalov T (2017) Liberation of H 2 from (o-C 6 H 4 Me) 3 P—H (+) + (−) H—
B(p-C 6 F 4 H) 3 Ion-Pair: a Transition-State in the Minimum Energy Path versus the Transient
Species in Born-Oppenheimer Molecular Dynamics. J Chem Phys 147(014303):1–15. https://
doi.org/10.1063/1.4989672
86. Ullrich M, Lough AJ, Stephan DW (2009) Reversible, Metal-Free, Heterolytic Activation of
H 2 at Room Temperature. J Am Chem Soc 131:52–53. https://doi.org/10.1021/ja808506t
87. Heshmat M, Privalov T (2018) Structurally Flexible Oxocarbenium/Borohydride Ion Pair:
Dynamics of Hydride Transfer on the Background of Conformational Roaming. J Phys Chem
a 122:5098–5106. https://doi.org/10.1021/acs.jpca.8b02151
88. Heshmat M, Privalov T (2018) Surprisingly Flexible Oxonium/Borohydride Ion Pair
Configurations. J Phys Chem a 122:3713–3727. https://doi.org/10.1021/acs.jpca.7b11851
89. Daru J, Bako I, Stirling A, Pápai I (2019) Mechanism of Heterolytic Hydrogen Splitting
by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models. ACS Catal 9:6049–
6057. https://doi.org/10.1021/acscatal.9b01137
90. Sumerin V, Schulz F, Atsumi M, Wang C, Nieger M, Leskelä M, Repo T, Pyykkö P, Rieger
B (2008) Molecular Tweezers for Hydrogen: Synthesis, Characterization, and Reactivity. J
Am Chem Soc 130:14117–14119. https://doi.org/10.1021/ja806627s
91. Bertini
F,
Lyaskovskyy
V,
Timmer
BJJ,
de
Kanter
FJJ,
Lutz
M, Ehlers AW, Slootweg JC, Lammertsma K (2012) Preorganized Frustrated Lewis
Pairs. J Am Chem Soc 134:201–204. https://doi.org/10.1021/ja210214r
92. Heshmat M, Privalov T (2017) Testing the Nature of Reaction Coordinate Describing Interaction of H 2 with Carbonyl Carbon, Activated by Lewis Acid Complexation, and the Lewis
Basic Solvent: a Born-Oppenheimer Molecular Dynamics Study with Explicit Solvent. J
Chem Phys 147(094302):1–14. https://doi.org/10.1063/1.4999708
93. Houghton AY, Autrey T (2017) Calorimetric Study of the Activation of Hydrogen
by Tris(pentafluorophenyl)borane and Trimesitylphosphine. J Phys Chem A 121:8785–
8790. https://doi.org/10.1021/acs.jpca.7b08582
94. Xing JY, Buffet JC, Rees NH, Nørby P, O’Hare D (2016) Hydrogen Cleavage by Solid-Phase
Frustrated Lewis Pairs. Chem Commun. 52:10478–10481. https://doi.org/10.1039/C6CC04
937K
95. Trunk M, Teichert JF, Thomas A (2017) Room-Temperature Activation of Hydrogen by
Semi-Immobilized Frustrated Lewis Pairs in Microporous Polymer Networks. J Am Chem
Soc 139:3615–3618. https://doi.org/10.1021/jacs.6b13147
96. Wang L, Kehr G, Daniliuc CG, Brinkkötter M, Wiegand T, Wübker A-L, Eckert H, Liu L, Brandenburg JG, Grimme S, Erker G (2018) Solid State Frustrated Lewis Pair Chemistry. Chem
Sci 9:4859–4865. https://doi.org/10.1039/C8SC01089G
97. Ye J, Johnson JK (2015) Design of Lewis Pair-Functionalized Metal Organic Frameworks for
CO 2 Hydrogenation. ACS Catal 5:2921–2928. https://doi.org/10.1021/acscatal.5b00396
98. Ye J, Johnson JK (2015) Screening Lewis Pair Moieties for Catalytic Hydrogenation of CO 2 in
Functionalized UiO-66. ACS Catal 5:6219–6229. https://doi.org/10.1021/acscatal.5b01191
99. Li L, Zhang S, Ruffley JP, Johnson JK (2019) Energy Efficient Formaldehyde Synthesis by
Direct Hydrogenation of Carbon Monoxide in Functionalized Metal-Organic Frameworks.
ACS Sustainable Chem Eng 7:2508–2515. https://doi.org/10.1021/acssuschemeng.8b05413
100. Niu Z, Gunatilleke WB, Sun Q, Lan PC, Perman J, Ma J-G, Cheng Y, Aguila B, Ma S (2018)
Metal-Organic Framework Anchored with a Lewis Pair as a New Paradigm for Catalysis.
Chem 4:1–13. https://doi.org/10.1016/j.chempr.2018.08.018
101. Stephan DW (2018) Frustrated Lewis Pair Chemistry Meets Metal-Organic Frameworks.
Chem 4:2483–2465. https://doi.org/10.1016/j.chempr.2018.09.008
102. Hesmat M, Ensing B (2020) Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study. J Phys Chem
A 124:6399–6410. https://doi.org/10.1021/acs.jpca.0c03108