environments. Challenges and advances in computational chemistry and physics, vol 29.
Springer, Cham, pp 289–313
31. Neese F (2017) High-level spectroscopy, quantum chemistry, and catalysis: not just a passing
fad. Angew Chem Int Ed 56:11003–11010
32. Mata RA, Suhm MA (2017) Benchmarking quantum chemical methods: are we heading in the
right direction? Angew Chem Int Ed 56:11011–11018
33. Le Roux E, Malacea R, Manoury E, Poli R, Gonsalvi L, Peruzzini M (2007) Highly efficient
asymmetric hydrogenation of alkyl aryl ketones catalyzed by iridium complexes with chiral
planar ferrocenyl phosphino-thioether ligands. Adv Synth Catal 349:309–313
34. Hayes JM, Deydier E, Ujaque G, Lledós A, Malacea-Kabbara R, Manoury E, Vincendeau S,
Poli R (2015) Ketone hydrogenation with iridium complexes with “non NÀH” ligands: the
key role of the strong base. ACS Catal 5:4368–4376
35. Funes-Ardoiz I, Maseras F (2018) Oxidative coupling mechanisms: current state of understanding. ACS Catal 8:1161–1172
36. van Niekerk JN, Schoening FRL (1953) A new type of copper complex as found in the crystal
structure of cupric acetate, Cu 2 (CH 3 COO) 4 Á2H 2 O. Acta Cryst 6:227–232
37. Tsybizova A, Ryland BL, Tsierkezos, N, Stahl SS, Roithová J, D. Schröder D (2014)
Speciation behavior of copper(II) acetate in simple organic solvents – revealing the effect of
trace water. Eur J Inorg Chem 2014, 1407–1412
38. Villuendas P, Ruiz S, Vidossich P, Lledós A, Urriolabeitia EP (2018) Selective synthesis of
tetrasubstituted olefins by copper-mediated acetoxythiolation of internal alkynes: scope and
mechanistic studies. Chem Eur J 24:13124–13135
39. Funes-Ardoiz I, Maseras F (2016) Cooperative reductive elimination: the missing piece in the
oxidative-coupling mechanistic puzzle. Angew Chem Int Ed 55:2764–2767
40. Kim S-T, Kim S, Baik M-H (2020) How bulky ligands control the chemoselectivity of
Pd-catalyzed N-arylation of ammonia. Chem Sci 11:1017–1025
41. Halaska V, Lochmann L, Lím D (1968) Association degree of t-butoxides of alkali metals in
aprotic solvents. Collect Czechoslov Chem Commun 33:3245–3253
42. Kissling RM, Gagné MR (2001) Structure and reactivity of mixed alkali metal alkoxide/
aryloxide catalysts. J Org Chem 66:9005–9010
43. Macchioni A (2005) Ion pairing in transition-metal organometallic chemistry. Chem Rev
105:2039–2074
44. Clot E (2009) Ion-pairing in organometallic chemistry: structure and influence on proton
transfer from a computational perspective. Eur J Inorg Chem 2009:2319–2328
45. Jiménez-Tenorio M, Puerta MC, Valerga P, Ortuño MA, Ujaque G, Lledós A (2013)
Counteranion and solvent assistance in ruthenium-mediated alkyne to vinylidene isomerizations. Inorg Chem 52:8919–8932
46. Ciancaleoni G, Belpassi L, Zuccaccia D, Tarantelli F, Belanzoni P (2015) Counterion effect in
the reaction mechanism of NHC gold(I)-catalyzed alkoxylation of alkynes: computational
insight into experiment. ACS Catal 5:803–814
47. Jia M, Bandini M (2015) Counterion effects in homogeneous gold catalysis. ACS Catal
5:1638–1652
48. Yuan B, He R, Guo X, Shen W, Zhang F, Xu Y, Li M (2018) DFT study on the au(I)-catalyzed
cyclization of indole-allenoate: counterion and solvent effects. New J Chem 42:15618–15628
49. Liang Z, Yang T, Gu G, Dang L, Zhang X (2018) Scope and mechanism on iridium-famphamide catalyzed asymmetric hydrogenation of ketones. Chin J Chem 36:851–856
50. Pavlova A, Trinh TT, van Santen RA, Meijer EJ (2013) Clarifying the role of sodium in the
silica oligomerization reaction. Phys Chem Chem Phys 15:1123–1129
51. Bielinski EA, Forster M, Zhang Y, Bernskoetter WH, Hazari N, Holthausen MC (2015) Basefree methanol dehydrogenation using a pincer-supported iron compound and Lewis acid
co-catalyst. ACS Catal 5:2404–2415
52. Govindarajan N, Meijer EJ (2019) Elucidating cation effects in homogeneously catalyzed
formic acid dehydrogenation. Faraday Discuss 220:404–413
34
O. Eisenstein et al.
Springer, Cham, pp 289–313
31. Neese F (2017) High-level spectroscopy, quantum chemistry, and catalysis: not just a passing
fad. Angew Chem Int Ed 56:11003–11010
32. Mata RA, Suhm MA (2017) Benchmarking quantum chemical methods: are we heading in the
right direction? Angew Chem Int Ed 56:11011–11018
33. Le Roux E, Malacea R, Manoury E, Poli R, Gonsalvi L, Peruzzini M (2007) Highly efficient
asymmetric hydrogenation of alkyl aryl ketones catalyzed by iridium complexes with chiral
planar ferrocenyl phosphino-thioether ligands. Adv Synth Catal 349:309–313
34. Hayes JM, Deydier E, Ujaque G, Lledós A, Malacea-Kabbara R, Manoury E, Vincendeau S,
Poli R (2015) Ketone hydrogenation with iridium complexes with “non NÀH” ligands: the
key role of the strong base. ACS Catal 5:4368–4376
35. Funes-Ardoiz I, Maseras F (2018) Oxidative coupling mechanisms: current state of understanding. ACS Catal 8:1161–1172
36. van Niekerk JN, Schoening FRL (1953) A new type of copper complex as found in the crystal
structure of cupric acetate, Cu 2 (CH 3 COO) 4 Á2H 2 O. Acta Cryst 6:227–232
37. Tsybizova A, Ryland BL, Tsierkezos, N, Stahl SS, Roithová J, D. Schröder D (2014)
Speciation behavior of copper(II) acetate in simple organic solvents – revealing the effect of
trace water. Eur J Inorg Chem 2014, 1407–1412
38. Villuendas P, Ruiz S, Vidossich P, Lledós A, Urriolabeitia EP (2018) Selective synthesis of
tetrasubstituted olefins by copper-mediated acetoxythiolation of internal alkynes: scope and
mechanistic studies. Chem Eur J 24:13124–13135
39. Funes-Ardoiz I, Maseras F (2016) Cooperative reductive elimination: the missing piece in the
oxidative-coupling mechanistic puzzle. Angew Chem Int Ed 55:2764–2767
40. Kim S-T, Kim S, Baik M-H (2020) How bulky ligands control the chemoselectivity of
Pd-catalyzed N-arylation of ammonia. Chem Sci 11:1017–1025
41. Halaska V, Lochmann L, Lím D (1968) Association degree of t-butoxides of alkali metals in
aprotic solvents. Collect Czechoslov Chem Commun 33:3245–3253
42. Kissling RM, Gagné MR (2001) Structure and reactivity of mixed alkali metal alkoxide/
aryloxide catalysts. J Org Chem 66:9005–9010
43. Macchioni A (2005) Ion pairing in transition-metal organometallic chemistry. Chem Rev
105:2039–2074
44. Clot E (2009) Ion-pairing in organometallic chemistry: structure and influence on proton
transfer from a computational perspective. Eur J Inorg Chem 2009:2319–2328
45. Jiménez-Tenorio M, Puerta MC, Valerga P, Ortuño MA, Ujaque G, Lledós A (2013)
Counteranion and solvent assistance in ruthenium-mediated alkyne to vinylidene isomerizations. Inorg Chem 52:8919–8932
46. Ciancaleoni G, Belpassi L, Zuccaccia D, Tarantelli F, Belanzoni P (2015) Counterion effect in
the reaction mechanism of NHC gold(I)-catalyzed alkoxylation of alkynes: computational
insight into experiment. ACS Catal 5:803–814
47. Jia M, Bandini M (2015) Counterion effects in homogeneous gold catalysis. ACS Catal
5:1638–1652
48. Yuan B, He R, Guo X, Shen W, Zhang F, Xu Y, Li M (2018) DFT study on the au(I)-catalyzed
cyclization of indole-allenoate: counterion and solvent effects. New J Chem 42:15618–15628
49. Liang Z, Yang T, Gu G, Dang L, Zhang X (2018) Scope and mechanism on iridium-famphamide catalyzed asymmetric hydrogenation of ketones. Chin J Chem 36:851–856
50. Pavlova A, Trinh TT, van Santen RA, Meijer EJ (2013) Clarifying the role of sodium in the
silica oligomerization reaction. Phys Chem Chem Phys 15:1123–1129
51. Bielinski EA, Forster M, Zhang Y, Bernskoetter WH, Hazari N, Holthausen MC (2015) Basefree methanol dehydrogenation using a pincer-supported iron compound and Lewis acid
co-catalyst. ACS Catal 5:2404–2415
52. Govindarajan N, Meijer EJ (2019) Elucidating cation effects in homogeneously catalyzed
formic acid dehydrogenation. Faraday Discuss 220:404–413
34
O. Eisenstein et al.