436
P. P. Roma´ nczyk and S. S. Kurek
36. Roma´ nczyk PP, Rotko G, Noga K, Rado´ n M, Andryianau G, Kurek SS (2014) The effect
of C−H···O bonding and Cl···π interactions in electrocatalytic dehalogenation of C 2 chlorides containing an acidic hydrogen. Electrochim Acta 140:497–504. https://doi.org/10.1016/
j.electacta.2014.04.175
37. Roma´ nczyk PP, Kurek SS (2019) Towards the accurate prediction of redox potentials of catalytically relevant nitrosyl, oxo- and oxothio-Mo and W scorpionates. A computational study.
Manuscript in preparation
38. Vannucci AK, Snyder RA, Gruhn NE, Lichtenberger DL, Enemark JH (2009) New insights into
solvolysis and reorganization energy from gas-phase, electrochemical, and theoretical studies
of oxo-Tp*Mo V molecules. Inorg Chem 48:8856–8862. https://doi.org/10.1021/ic9011058
39. Doonan CJ, Nielsen DJ, Smith PD, White JM, George GN, Young CG (2006) Models for the
molybdenum hydroxylases: synthesis, characterization and reactivity of cis-oxosulfido-Mo(VI)
complexes. J Am Chem Soc 128:305–316. https://doi.org/10.1021/ja056109u
40. Donahue JP (2006) Thermodynamic scales for sulfur atom transfer and oxo-for-sulfido
exchange reactions. Chem Rev 106:4747–4783. https://doi.org/10.1021/cr050044w
41. Hosseinzadeh P, Lu Y (2016) Design and fine-tuning redox potentials of metalloproteins
involved in electron transfer in bioenergetics. Biochim Biophys Acta 1857:557–581. https://
doi.org/10.1016/j.bbabio.2015.08.006
42. Glaser T, Liratzis I, Kataeva O, Fröhlich R, Piacenz M, Grimme S (2006) Direct influence of
hydrogen-bonding on the reduction potential of a Cu II center. Chem Commun 2006:1024–1026.
https://doi.org/10.1039/B517340J
43. Yang X, Niu S, Ichiye T, Wang LS (2004) Direct measurement of the hydrogen-bonding
effect on the intrinsic redox potentials of [4Fe−4S] cubane complexes. J Am Chem Soc
126:15790–15794. https://doi.org/10.1021/ja045709a
44. Hirotsu M, Kuwamura N, Kinoshita I, Kojima M, Yoshikawa Y, Ueno K (2009) Steric, geometrical and solvent effects on redox potentials in salen-type copper(II) complexes. Dalton
Trans 2009:7678–7683. https://doi.org/10.1039/B906013H
45. Włodarczyk AJ, Roma´ nczyk PP (2010) Redox and catalytic properties of alkoxides based on
tris(3,5-dimethylpyrazolyl)borato tungsten nitrosyls. Inorg Chim Acta 363:813–816. https://
doi.org/10.1016/j.ica.2009.11.034
46. Bím D, Rulíšek L, Srnec M (2018) Computational electrochemistry as a reliable probe of
experimentally elusive mononuclear nonheme iron species. J Phys Chem C 122:10773–10782.
https://doi.org/10.1021/acs.jpcc.8b02698
47. Rudshteyn B, Vibbert HB, May R, Wasserman E, Warnke I, Hopkins MD, Batista VS (2017)
Thermodynamic and structural factors that influence the redox potentials of tungsten–alkylidyne complexes. ACS Catal 7:6134–6143. https://doi.org/10.1021/acscatal.7b01636
48. Liao RZ, Siegbahn PEM (2017) Quantum chemical modeling of homogeneous water oxidation
catalysis. Chemsuschem 10:4236–4263. https://doi.org/10.1002/cssc.201701374
49. Šebesta F, Baxová K, Burda JV (2018) Redox potentials for tetraplatin, satraplatin, its derivatives, and ascorbic acid: a computational study. Inorg Chem 57:951–962. https://doi.org/10.
1021/acs.inorgchem.7b01894
50. de Rege PJ, Williams SA, Therien MJ (1995) Direct evaluation of electronic coupling mediated
by hydrogen bonds: implications for biological electron transfer. Science 269:1409–1413.
https://doi.org/10.1126/science.7660123
51. Porter TM, Heim GP, Kubiak CP (2018) Stable mixed-valent complexes formed by electron
delocalization across hydrogen bonds of pyrimidinone-linked metal clusters. J Am Chem Soc
140:12756–12759. https://doi.org/10.1021/jacs.8b09273
52. Parthey M, Kaupp M (2014) Quantum-chemical insights into mixed-valence systems: within
and beyond the Robin-Day scheme. Chem Soc Rev 43:5067–5088. https://doi.org/10.1039/
C3CS60481K
53. Bu D, Xiong Y, Tan YN, Meng M, Low PJ, Kuang DB, Liu CY (2018) Understanding the charge
transport properties of redox active metal-organic conjugated wires. Chem Sci 9:3438–3450.
https://doi.org/10.1039/C7SC04727D
P. P. Roma´ nczyk and S. S. Kurek
36. Roma´ nczyk PP, Rotko G, Noga K, Rado´ n M, Andryianau G, Kurek SS (2014) The effect
of C−H···O bonding and Cl···π interactions in electrocatalytic dehalogenation of C 2 chlorides containing an acidic hydrogen. Electrochim Acta 140:497–504. https://doi.org/10.1016/
j.electacta.2014.04.175
37. Roma´ nczyk PP, Kurek SS (2019) Towards the accurate prediction of redox potentials of catalytically relevant nitrosyl, oxo- and oxothio-Mo and W scorpionates. A computational study.
Manuscript in preparation
38. Vannucci AK, Snyder RA, Gruhn NE, Lichtenberger DL, Enemark JH (2009) New insights into
solvolysis and reorganization energy from gas-phase, electrochemical, and theoretical studies
of oxo-Tp*Mo V molecules. Inorg Chem 48:8856–8862. https://doi.org/10.1021/ic9011058
39. Doonan CJ, Nielsen DJ, Smith PD, White JM, George GN, Young CG (2006) Models for the
molybdenum hydroxylases: synthesis, characterization and reactivity of cis-oxosulfido-Mo(VI)
complexes. J Am Chem Soc 128:305–316. https://doi.org/10.1021/ja056109u
40. Donahue JP (2006) Thermodynamic scales for sulfur atom transfer and oxo-for-sulfido
exchange reactions. Chem Rev 106:4747–4783. https://doi.org/10.1021/cr050044w
41. Hosseinzadeh P, Lu Y (2016) Design and fine-tuning redox potentials of metalloproteins
involved in electron transfer in bioenergetics. Biochim Biophys Acta 1857:557–581. https://
doi.org/10.1016/j.bbabio.2015.08.006
42. Glaser T, Liratzis I, Kataeva O, Fröhlich R, Piacenz M, Grimme S (2006) Direct influence of
hydrogen-bonding on the reduction potential of a Cu II center. Chem Commun 2006:1024–1026.
https://doi.org/10.1039/B517340J
43. Yang X, Niu S, Ichiye T, Wang LS (2004) Direct measurement of the hydrogen-bonding
effect on the intrinsic redox potentials of [4Fe−4S] cubane complexes. J Am Chem Soc
126:15790–15794. https://doi.org/10.1021/ja045709a
44. Hirotsu M, Kuwamura N, Kinoshita I, Kojima M, Yoshikawa Y, Ueno K (2009) Steric, geometrical and solvent effects on redox potentials in salen-type copper(II) complexes. Dalton
Trans 2009:7678–7683. https://doi.org/10.1039/B906013H
45. Włodarczyk AJ, Roma´ nczyk PP (2010) Redox and catalytic properties of alkoxides based on
tris(3,5-dimethylpyrazolyl)borato tungsten nitrosyls. Inorg Chim Acta 363:813–816. https://
doi.org/10.1016/j.ica.2009.11.034
46. Bím D, Rulíšek L, Srnec M (2018) Computational electrochemistry as a reliable probe of
experimentally elusive mononuclear nonheme iron species. J Phys Chem C 122:10773–10782.
https://doi.org/10.1021/acs.jpcc.8b02698
47. Rudshteyn B, Vibbert HB, May R, Wasserman E, Warnke I, Hopkins MD, Batista VS (2017)
Thermodynamic and structural factors that influence the redox potentials of tungsten–alkylidyne complexes. ACS Catal 7:6134–6143. https://doi.org/10.1021/acscatal.7b01636
48. Liao RZ, Siegbahn PEM (2017) Quantum chemical modeling of homogeneous water oxidation
catalysis. Chemsuschem 10:4236–4263. https://doi.org/10.1002/cssc.201701374
49. Šebesta F, Baxová K, Burda JV (2018) Redox potentials for tetraplatin, satraplatin, its derivatives, and ascorbic acid: a computational study. Inorg Chem 57:951–962. https://doi.org/10.
1021/acs.inorgchem.7b01894
50. de Rege PJ, Williams SA, Therien MJ (1995) Direct evaluation of electronic coupling mediated
by hydrogen bonds: implications for biological electron transfer. Science 269:1409–1413.
https://doi.org/10.1126/science.7660123
51. Porter TM, Heim GP, Kubiak CP (2018) Stable mixed-valent complexes formed by electron
delocalization across hydrogen bonds of pyrimidinone-linked metal clusters. J Am Chem Soc
140:12756–12759. https://doi.org/10.1021/jacs.8b09273
52. Parthey M, Kaupp M (2014) Quantum-chemical insights into mixed-valence systems: within
and beyond the Robin-Day scheme. Chem Soc Rev 43:5067–5088. https://doi.org/10.1039/
C3CS60481K
53. Bu D, Xiong Y, Tan YN, Meng M, Low PJ, Kuang DB, Liu CY (2018) Understanding the charge
transport properties of redox active metal-organic conjugated wires. Chem Sci 9:3438–3450.
https://doi.org/10.1039/C7SC04727D