Assessing Electronically Excited States of Cobalamins …
255
24. Giannotti C (1982) Electronic spectra of B 12 and related systems. In: Dolphin D (ed) B 12
volume: chemistry. Wiley, New York, pp 393–430
25. Giedyk M, Goliszewska K, Gryko D (2015) Vitamin B 12 catalysed reactions. Chem Soc Rev
44:3391–3404
26. Harris DA, Stickrath AB, Carroll EC, Sension RJ (2007) Influence of environment on the electronic structure of cob(III)alamins: time-resolved absorption studies of the S 1 state spectrum
and dynamics. J Am Chem Soc 129:7578–7585
27. Hay BP, Finke RG (1988) Thermolysis of the Co-C bond in adenosylcobalamin (coenzyme
B 12 - IV. Products, kinetics, and Co-C bond dissociation energy studies in ethylene glycol.
Polyhedron 7:1469–1481
28. Hirao H (2011) Which DFT functional performs well in the calculation of methylcobalamin?
Comparison of the BLYP and BP86 functionals and evaluation of the impact of empirical
dispersion correction. J Phys Chem A 115:9308–9313
29. Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N (2013) Assessment of
density functional theory for describing the correlation effects on the ground and excited state
potential energy surfaces of a retinal chromophore model. J Chem Theory Comput 9:3917–
3922
30. Hung RR, Grabowski JJ (1999) Listening to reactive intermediates: application of photoacoustic calorimetry to vitamin B 12 compounds. J Am Chem Soc 115:1359–1364
31. Jaworska M, Lodowski P (2003) Electronic spectrum of Co-corrin calculated with the TDDFT
method. Mol Struct (THEOCHEM) 631:209–223
32. Jaworska M, Kazibut G, Lodowski P (2003) Electronic spectrum of cobalt-free corrins calculated by TDDFT method. J Phys Chem A 107:1339–1347
33. Jensen KP (2005) Electronic structure of cob(I)alamin: the story of an unusual nucleophile. J
Phys Chem B 109:10,505–10,512
34. Jensen KP, Ryde U (2003) Theoretical prediction of the Co-C bond strength in cobalamins. J
Phys Chem A 107:7539–7545
35. Jones AR (2017) The photochemistry and photobiology of vitamin B 12 . Photochem Photobiol
Sci 16:820–834
36. Kepp KP (2014) Co-C dissociation of adenosylcobalamin (coenzyme B 12 ): role of dispersion,
induction effects, solvent polarity, and relativistic and thermal corrections. J Phys Chem A
118:7104–7117
37. Kobylianskii IJ, Widner FJ, Kräutler B, Chen P (2013) Co-C bond energies in adenosylcobinamide and methylcobinamide in the gas phase and in silico. J Am Chem Soc 135:13,648–
13,651
38. Kornobis K, Kumar N, Wong BM, Lodowski P, Jaworska M, Andruniów T, Ruud K, Kozlowski
PM (2011) Electronically excited states of vitamin B 12 : benchmark calculations including
time-dependent density functional theory and correlated ab initio methods. J Phys Chem A
115:1280–1292
39. Kornobis K, Kumar N, Lodowski P, Jaworska M, Piecuch P, Lutz JJ, Wong BM, Kozlowski PM
(2013) Electronic structure of the S 1 state in methylcobalamin: Insight from CASSCF/MCXQDPT2, EOM-CCSD, and TD-DFT calculations. J Comp Chem 34:987–1004
40. Kornobis K, Ruud K, Kozlowski PM (2013) Cob(I)alamin: Insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption,
CD and MCD data. J Phys Chem A 117:863–876
41. Kozlowski PM, Kumar M, Piecuch P, Li W, Bauman NP, Hansen JA, Lodowski P, Jaworska
M (2012) The cobalt-methyl bond dissociation in methylcobalamin: new benchmark analysis
based on density functional theory and completely renormalized coupled-cluster calculations.
J Chem Theory Comput 8:1870–1894
42. Kozlowski PM, Garabato BD, Lodowski P, Jaworska M (2016) Photolytic properties of cobalamins: a theoretical perspective. Dalton Trans 45:4457–4470
43. Kuhn H, Drexhage KH, Martin H (1965) The light absorption of vitamin B 12 . Proc Roy Soc
A 288(288):348–350
255
24. Giannotti C (1982) Electronic spectra of B 12 and related systems. In: Dolphin D (ed) B 12
volume: chemistry. Wiley, New York, pp 393–430
25. Giedyk M, Goliszewska K, Gryko D (2015) Vitamin B 12 catalysed reactions. Chem Soc Rev
44:3391–3404
26. Harris DA, Stickrath AB, Carroll EC, Sension RJ (2007) Influence of environment on the electronic structure of cob(III)alamins: time-resolved absorption studies of the S 1 state spectrum
and dynamics. J Am Chem Soc 129:7578–7585
27. Hay BP, Finke RG (1988) Thermolysis of the Co-C bond in adenosylcobalamin (coenzyme
B 12 - IV. Products, kinetics, and Co-C bond dissociation energy studies in ethylene glycol.
Polyhedron 7:1469–1481
28. Hirao H (2011) Which DFT functional performs well in the calculation of methylcobalamin?
Comparison of the BLYP and BP86 functionals and evaluation of the impact of empirical
dispersion correction. J Phys Chem A 115:9308–9313
29. Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N (2013) Assessment of
density functional theory for describing the correlation effects on the ground and excited state
potential energy surfaces of a retinal chromophore model. J Chem Theory Comput 9:3917–
3922
30. Hung RR, Grabowski JJ (1999) Listening to reactive intermediates: application of photoacoustic calorimetry to vitamin B 12 compounds. J Am Chem Soc 115:1359–1364
31. Jaworska M, Lodowski P (2003) Electronic spectrum of Co-corrin calculated with the TDDFT
method. Mol Struct (THEOCHEM) 631:209–223
32. Jaworska M, Kazibut G, Lodowski P (2003) Electronic spectrum of cobalt-free corrins calculated by TDDFT method. J Phys Chem A 107:1339–1347
33. Jensen KP (2005) Electronic structure of cob(I)alamin: the story of an unusual nucleophile. J
Phys Chem B 109:10,505–10,512
34. Jensen KP, Ryde U (2003) Theoretical prediction of the Co-C bond strength in cobalamins. J
Phys Chem A 107:7539–7545
35. Jones AR (2017) The photochemistry and photobiology of vitamin B 12 . Photochem Photobiol
Sci 16:820–834
36. Kepp KP (2014) Co-C dissociation of adenosylcobalamin (coenzyme B 12 ): role of dispersion,
induction effects, solvent polarity, and relativistic and thermal corrections. J Phys Chem A
118:7104–7117
37. Kobylianskii IJ, Widner FJ, Kräutler B, Chen P (2013) Co-C bond energies in adenosylcobinamide and methylcobinamide in the gas phase and in silico. J Am Chem Soc 135:13,648–
13,651
38. Kornobis K, Kumar N, Wong BM, Lodowski P, Jaworska M, Andruniów T, Ruud K, Kozlowski
PM (2011) Electronically excited states of vitamin B 12 : benchmark calculations including
time-dependent density functional theory and correlated ab initio methods. J Phys Chem A
115:1280–1292
39. Kornobis K, Kumar N, Lodowski P, Jaworska M, Piecuch P, Lutz JJ, Wong BM, Kozlowski PM
(2013) Electronic structure of the S 1 state in methylcobalamin: Insight from CASSCF/MCXQDPT2, EOM-CCSD, and TD-DFT calculations. J Comp Chem 34:987–1004
40. Kornobis K, Ruud K, Kozlowski PM (2013) Cob(I)alamin: Insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption,
CD and MCD data. J Phys Chem A 117:863–876
41. Kozlowski PM, Kumar M, Piecuch P, Li W, Bauman NP, Hansen JA, Lodowski P, Jaworska
M (2012) The cobalt-methyl bond dissociation in methylcobalamin: new benchmark analysis
based on density functional theory and completely renormalized coupled-cluster calculations.
J Chem Theory Comput 8:1870–1894
42. Kozlowski PM, Garabato BD, Lodowski P, Jaworska M (2016) Photolytic properties of cobalamins: a theoretical perspective. Dalton Trans 45:4457–4470
43. Kuhn H, Drexhage KH, Martin H (1965) The light absorption of vitamin B 12 . Proc Roy Soc
A 288(288):348–350