Franck–Condon approximation (FC), 260
Free base corrin, 221, 234, 238
Free energy correction, 295
Free energy landscape, 300, 516
Frozen pair coupled cluster method (fpCC), 39
Full configuration interaction, Full CI, FCI, 96
Full Hessian Fitting (FHF), 482 See also
Hessian fitting
G
Geometry, 5
Glutathionylcobalamin, 250
Gold, 10
Ground state (GS), 491
G-tensor, 35, 38, 39, 42–51, 53, 54, 58, 59
H
(1H)-3-hydroxy-4-oxoquinaldine
2,4-dioxygenase (HOD), 444
Hafnium, 351, 368–369
Halogen bond, 410, 431, 432
Hartree-Fock exchange, 47, 49, 189, 320, 325
Heisenberg–Dirac–van Vleck Hamiltonian
(HDvV); Heisenberg Hamiltonian, 2,
19, 22, 35, 38, 42–44, 48, 93–95, 106,
114, 115, 193, 443, 513
Heme, 2, 7, 10, 18, 22, 57, 58, 190, 209, 449,
456, 464, 511
Heme oxygenase, 449, 452
Hemoglobin, 1
Hessian fitting, 483
Hexane, 77, 80
High-K oxide, 367
HOMO, 496
Homology modelling, 505, 507, 508, 510, 521
Homopolar dihydrogen contacts (interactions),
65, 67
HR-TEM, 366
Hubbard correction, 347
Hydride-hydride interaction, 65, 80, 84, 86
Hydrogenase, 18, 51–53, 519
Hydrogen atom abstraction, 445, 451
Hydrogen bond, 11, 56, 66, 70, 84, 266, 278,
333, 412, 426, 428, 440, 446, 454–456,
468, 475, 519
Hydrogen storage, 65, 66, 80, 84
Hydroxocobalamin, 249, 252
Hyperfine interaction, 35, 39–42, 50, 51, 54,
55, 59
Hyperfine sub-level correlation spectroscopy
(HYSCORE), 41
I
Infrared Spectroscopy (IR), 414
Interacting Quantum Atoms (IQA), 65, 67, 74
Internal Conversion (IC), 239, 243, 260, 470
Internal Hessian Fitting (IHF), 482 See also
Hessian fitting
Intersystem crossing (ISC), 260, 470
Ionpairing, 413
Iridium, 470
Iron, 2, 51, 56, 100, 102, 104, 105, 114, 161,
165–168, 170, 172, 190, 191, 194, 199,
203, 204, 206, 208–210, 447, 454, 455,
464, 512
Iron hexacyanide complex, 204
Iron(IV)-oxo species, 449
Ion pairing, 413, 433
Isoelectric point (pI), 510, 511
Isoelectrofocusing, 510
Isotropic hyperfine interaction, 54, 56
K
3-ketosteroid dehydrogenase (KTSD), 510
Kasha’s rule, 277
L
Landé interval rule, 93, 105
Langmuir-Hinshelwood mechanism, 369
Lanthanide, 487
Lewis acid, 163, 489, 492, 493, 496, 498
Ligand-Centered (LC), 260
Ligand-Field DFT (LF-DFT), 173, 175–177
Ligand-to-ligand charge transfer (LLCT), 260
Ligand-to-metal charge transfer (LMCT), 102
Linearized coupled cluster method (LCC), 139
Lithium, 82
Loop modelling, 508
LUMO, 496
M
Magnesium, 487
Magnetic anisotropy, 172–178
Magnetic Circular Dichroism (MCD), 173,
223, 225, 232–234, 239, 241, 250–252
Manganese, 36, 56, 103, 106, 107, 111, 116,
161, 163, 165, 170, 187, 201, 441, 518
Mars-van Krevelen mechanism, 352, 359, 378,
379, 385
Mature field, 293
Mechanical embedding, 443 See also
Embedding
Mechanism-Based Inactivation (MBI), 474
Index
529
Free base corrin, 221, 234, 238
Free energy correction, 295
Free energy landscape, 300, 516
Frozen pair coupled cluster method (fpCC), 39
Full configuration interaction, Full CI, FCI, 96
Full Hessian Fitting (FHF), 482 See also
Hessian fitting
G
Geometry, 5
Glutathionylcobalamin, 250
Gold, 10
Ground state (GS), 491
G-tensor, 35, 38, 39, 42–51, 53, 54, 58, 59
H
(1H)-3-hydroxy-4-oxoquinaldine
2,4-dioxygenase (HOD), 444
Hafnium, 351, 368–369
Halogen bond, 410, 431, 432
Hartree-Fock exchange, 47, 49, 189, 320, 325
Heisenberg–Dirac–van Vleck Hamiltonian
(HDvV); Heisenberg Hamiltonian, 2,
19, 22, 35, 38, 42–44, 48, 93–95, 106,
114, 115, 193, 443, 513
Heme, 2, 7, 10, 18, 22, 57, 58, 190, 209, 449,
456, 464, 511
Heme oxygenase, 449, 452
Hemoglobin, 1
Hessian fitting, 483
Hexane, 77, 80
High-K oxide, 367
HOMO, 496
Homology modelling, 505, 507, 508, 510, 521
Homopolar dihydrogen contacts (interactions),
65, 67
HR-TEM, 366
Hubbard correction, 347
Hydride-hydride interaction, 65, 80, 84, 86
Hydrogenase, 18, 51–53, 519
Hydrogen atom abstraction, 445, 451
Hydrogen bond, 11, 56, 66, 70, 84, 266, 278,
333, 412, 426, 428, 440, 446, 454–456,
468, 475, 519
Hydrogen storage, 65, 66, 80, 84
Hydroxocobalamin, 249, 252
Hyperfine interaction, 35, 39–42, 50, 51, 54,
55, 59
Hyperfine sub-level correlation spectroscopy
(HYSCORE), 41
I
Infrared Spectroscopy (IR), 414
Interacting Quantum Atoms (IQA), 65, 67, 74
Internal Conversion (IC), 239, 243, 260, 470
Internal Hessian Fitting (IHF), 482 See also
Hessian fitting
Intersystem crossing (ISC), 260, 470
Ionpairing, 413
Iridium, 470
Iron, 2, 51, 56, 100, 102, 104, 105, 114, 161,
165–168, 170, 172, 190, 191, 194, 199,
203, 204, 206, 208–210, 447, 454, 455,
464, 512
Iron hexacyanide complex, 204
Iron(IV)-oxo species, 449
Ion pairing, 413, 433
Isoelectric point (pI), 510, 511
Isoelectrofocusing, 510
Isotropic hyperfine interaction, 54, 56
K
3-ketosteroid dehydrogenase (KTSD), 510
Kasha’s rule, 277
L
Landé interval rule, 93, 105
Langmuir-Hinshelwood mechanism, 369
Lanthanide, 487
Lewis acid, 163, 489, 492, 493, 496, 498
Ligand-Centered (LC), 260
Ligand-Field DFT (LF-DFT), 173, 175–177
Ligand-to-ligand charge transfer (LLCT), 260
Ligand-to-metal charge transfer (LMCT), 102
Linearized coupled cluster method (LCC), 139
Lithium, 82
Loop modelling, 508
LUMO, 496
M
Magnesium, 487
Magnetic anisotropy, 172–178
Magnetic Circular Dichroism (MCD), 173,
223, 225, 232–234, 239, 241, 250–252
Manganese, 36, 56, 103, 106, 107, 111, 116,
161, 163, 165, 170, 187, 201, 441, 518
Mars-van Krevelen mechanism, 352, 359, 378,
379, 385
Mature field, 293
Mechanical embedding, 443 See also
Embedding
Mechanism-Based Inactivation (MBI), 474
Index
529