Theor Chem Acc (2016) 135:13
1 3
25. Zheng J, Papajak E, Truhlar DG (2009) Phase space prediction
of product branching ratios: canonical competitive nonstatistical model. J Am Chem Soc 131(43):15754–15760. doi: 10.1021/
ja904405v
26. Glowacki DR, Liang CH, Marsden SP, Harvey JN, Pilling MJ
(2010) Alkene hydroboration: hot intermediates that react
while they are cooling. J Am Chem Soc 132(39):13621–13623.
doi: 10.1021/ja105100f
27. Breneman CM, Wiberg KB (1990) Determining atom-centered
monopoles from molecular electrostatic potentials. The need for
high sampling density in formamide conformational analysis. J
Comput Chem 11(3):361–373. doi: 10.1002/jcc.540110311
28. Stephan DW (2015) Frustrated Lewis pairs: from concept to
catalysis. Acc Chem Res 48(2):306–316. doi: 10.1021/ar500375j
29. Uzarewicz A (1964) Rocz Chem 38:599
30. Uzarewicz A (1964) Rocz Chem 38:385
31. Matsumi N, Chujo Y (1997) Synthesis of novel organoboron polymers by hydroboration polymerization of bisallene compounds.
Polym Bull (Berl) 38(5):531–536. doi: 10.1007/s002890050083
32. Andreou A (2013) Synthesis and reactivity of boron hydrides for
the preparation of chiral diboranes and bis-phosphines. University of Cambridge, Cambridge
33. Fukui K (1981) The path of chemical reactions—the IRC
approach. Acc Chem Res 14(12):363–368. doi: 10.1021/
ar00072a001
34. Brown HC, Negishi EI (1972) The cyclic hydroboration of
dienes. A simple convenient route to heterocyclic organoboranes.
Pure Appl Chem 29:527–545
35. Brown HC, Negishi E, Burke PL (1970) Facile opening of the
borolane ring with borane. A simple entry into 1,2-tetramethylenediboranes. J Am Chem Soc 92(22):6649–6651. doi: 10.1021/
ja00725a051
36. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson
GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF,
Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K,
Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao
O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro
F, Bearpark MJ, Heyd J, Brothers EN, Kudin KN, Staroverov
VN, Kobayashi R, Normand J, Raghavachari K, Rendell AP,
Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ,
Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo
J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski
VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels
AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ
(2009) Gaussian 09. Gaussian Inc, Wallingford
37. Neese F (2012) The ORCA program system. Wiley Interdiscip
Rev Comput Mol Sci 2(1):73–78. doi: 10.1002/wcms.81
38. Ditchfi eld R, Hehre WJ, Pople JA (1971) Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for
molecular-orbital studies of organic molecules. J Chem Phys
54(2):724–728
39. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and
accurate ab initio parameterization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu. J Chem Phys
132:154104
40. Singh UC, Kollman PA (1984) An approach to computing electrostatic charges for molecules. J Comput Chem 5(2):129–145.
doi: 10.1002/jcc.540050204
41. Wolinski K, Hilton JF, Pulay P (1990) Effi cient implementation of the gauge-independent atomic orbital method for NMR
chemical shift calculations. J Am Chem Soc 112(23):8251–8260.
doi: 10.1021/ja00179a005
248
Reprinted from the journal
1 3
25. Zheng J, Papajak E, Truhlar DG (2009) Phase space prediction
of product branching ratios: canonical competitive nonstatistical model. J Am Chem Soc 131(43):15754–15760. doi: 10.1021/
ja904405v
26. Glowacki DR, Liang CH, Marsden SP, Harvey JN, Pilling MJ
(2010) Alkene hydroboration: hot intermediates that react
while they are cooling. J Am Chem Soc 132(39):13621–13623.
doi: 10.1021/ja105100f
27. Breneman CM, Wiberg KB (1990) Determining atom-centered
monopoles from molecular electrostatic potentials. The need for
high sampling density in formamide conformational analysis. J
Comput Chem 11(3):361–373. doi: 10.1002/jcc.540110311
28. Stephan DW (2015) Frustrated Lewis pairs: from concept to
catalysis. Acc Chem Res 48(2):306–316. doi: 10.1021/ar500375j
29. Uzarewicz A (1964) Rocz Chem 38:599
30. Uzarewicz A (1964) Rocz Chem 38:385
31. Matsumi N, Chujo Y (1997) Synthesis of novel organoboron polymers by hydroboration polymerization of bisallene compounds.
Polym Bull (Berl) 38(5):531–536. doi: 10.1007/s002890050083
32. Andreou A (2013) Synthesis and reactivity of boron hydrides for
the preparation of chiral diboranes and bis-phosphines. University of Cambridge, Cambridge
33. Fukui K (1981) The path of chemical reactions—the IRC
approach. Acc Chem Res 14(12):363–368. doi: 10.1021/
ar00072a001
34. Brown HC, Negishi EI (1972) The cyclic hydroboration of
dienes. A simple convenient route to heterocyclic organoboranes.
Pure Appl Chem 29:527–545
35. Brown HC, Negishi E, Burke PL (1970) Facile opening of the
borolane ring with borane. A simple entry into 1,2-tetramethylenediboranes. J Am Chem Soc 92(22):6649–6651. doi: 10.1021/
ja00725a051
36. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson
GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF,
Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K,
Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao
O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro
F, Bearpark MJ, Heyd J, Brothers EN, Kudin KN, Staroverov
VN, Kobayashi R, Normand J, Raghavachari K, Rendell AP,
Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ,
Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo
J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski
VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels
AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ
(2009) Gaussian 09. Gaussian Inc, Wallingford
37. Neese F (2012) The ORCA program system. Wiley Interdiscip
Rev Comput Mol Sci 2(1):73–78. doi: 10.1002/wcms.81
38. Ditchfi eld R, Hehre WJ, Pople JA (1971) Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for
molecular-orbital studies of organic molecules. J Chem Phys
54(2):724–728
39. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and
accurate ab initio parameterization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu. J Chem Phys
132:154104
40. Singh UC, Kollman PA (1984) An approach to computing electrostatic charges for molecules. J Comput Chem 5(2):129–145.
doi: 10.1002/jcc.540050204
41. Wolinski K, Hilton JF, Pulay P (1990) Effi cient implementation of the gauge-independent atomic orbital method for NMR
chemical shift calculations. J Am Chem Soc 112(23):8251–8260.
doi: 10.1021/ja00179a005
248
Reprinted from the journal