Index
A
Absolute redox potential, 414
Absorption spectroscopy, 5, 8, 172, 204, 219,
226
Acireductone dioxygenase, 516
Actinide complexes, 123, 132, 143
Active site, 325
Adenosylcobalamin, 219, 221, 244
AlkB, 452, 455
Alkene metathesis, 315, 330, 334, 338
Alkoxide complexes, 426, 430
a-Chymotrypsin, 510, 511
a-Ketoglutarate, 452, 508, 514, 515
Aluminium, 334, 369–374
Amide hydrolysis, 290
Amino acid, 54
Anthocyanidin synthase (ANS), 507
Anti-Kasha emission, 278, 279
Antisymmetric product of 1-reference orbital
geminal method (AP1roG), 135–138,
148, 152
Antivitamins B12, 221, 247, 248, 252
Aquacobalamin, 248
Aromatase, 474, 475
AsqJ, 514, 515
A-tensor, 44, 48
B
2,2’-Bipyridyl, 65, 74, 77, 78
B3LYP, 293, 417
B3LYP-D3, 326
Basis set extrapolation, 296
Benchmarks, 20, 22–24, 37, 48, 95, 221, 228,
229, 231, 233, 267, 301, 325, 432, 465,
505
Biomimetic systems, 37, 161
Biquadratic exchange, 105
Birch-Murnaghan equation of state, 350
Bis-molybdopterin cofactor (Moco), 519
Blocking, 97
Bond covalency, 39
Bond strengths, 13
BP86, 325
Broken-symmetry DFT, 92, 94, 470
C
Calcium, 99, 163, 487, 489, 492, 493, 498
CASPT2 method, 319
Catalysis, 17, 292
Catalytic mechanism, 483, 498
CCSD(T) method, 347, 368, 420
Cerium, 352–359, 487–489, 491, 494–496,
498
Chromium, 103–105, 113, 170, 315, 318–326,
328, 336
Chromium oxide, 318, 323, 325, 337
Circular dichroism (CD), 173, 225
Clustering, 510, 516, 517
Cluster model, 56–58, 82, 85, 316, 319–322,
324–329, 331, 332, 334, 337, 439–441,
444, 445, 447, 450, 454, 456, 512, 518,
521, 522
Cob(I)alamin, 222–225, 233, 234, 250–252
Cob(II)alamin, 7, 222, 223, 225, 226, 243, 250,
251
Cob(III)alamin, 7, 224, 225, 238, 249–251
Cobalt, 170, 221–223, 252, 253, 374
Cobalt(III) aquacomplex, Co(III)(aq), 5, 221,
222
Competitive inhibition, 432
© Springer Nature Switzerland AG 2019
E. Broclawik et al. (eds.), Transition Metals in Coordination Environments,
Challenges and Advances in Computational Chemistry and Physics 29,
https://doi.org/10.1007/978-3-030-11714-6
527
A
Absolute redox potential, 414
Absorption spectroscopy, 5, 8, 172, 204, 219,
226
Acireductone dioxygenase, 516
Actinide complexes, 123, 132, 143
Active site, 325
Adenosylcobalamin, 219, 221, 244
AlkB, 452, 455
Alkene metathesis, 315, 330, 334, 338
Alkoxide complexes, 426, 430
a-Chymotrypsin, 510, 511
a-Ketoglutarate, 452, 508, 514, 515
Aluminium, 334, 369–374
Amide hydrolysis, 290
Amino acid, 54
Anthocyanidin synthase (ANS), 507
Anti-Kasha emission, 278, 279
Antisymmetric product of 1-reference orbital
geminal method (AP1roG), 135–138,
148, 152
Antivitamins B12, 221, 247, 248, 252
Aquacobalamin, 248
Aromatase, 474, 475
AsqJ, 514, 515
A-tensor, 44, 48
B
2,2’-Bipyridyl, 65, 74, 77, 78
B3LYP, 293, 417
B3LYP-D3, 326
Basis set extrapolation, 296
Benchmarks, 20, 22–24, 37, 48, 95, 221, 228,
229, 231, 233, 267, 301, 325, 432, 465,
505
Biomimetic systems, 37, 161
Biquadratic exchange, 105
Birch-Murnaghan equation of state, 350
Bis-molybdopterin cofactor (Moco), 519
Blocking, 97
Bond covalency, 39
Bond strengths, 13
BP86, 325
Broken-symmetry DFT, 92, 94, 470
C
Calcium, 99, 163, 487, 489, 492, 493, 498
CASPT2 method, 319
Catalysis, 17, 292
Catalytic mechanism, 483, 498
CCSD(T) method, 347, 368, 420
Cerium, 352–359, 487–489, 491, 494–496,
498
Chromium, 103–105, 113, 170, 315, 318–326,
328, 336
Chromium oxide, 318, 323, 325, 337
Circular dichroism (CD), 173, 225
Clustering, 510, 516, 517
Cluster model, 56–58, 82, 85, 316, 319–322,
324–329, 331, 332, 334, 337, 439–441,
444, 445, 447, 450, 454, 456, 512, 518,
521, 522
Cob(I)alamin, 222–225, 233, 234, 250–252
Cob(II)alamin, 7, 222, 223, 225, 226, 243, 250,
251
Cob(III)alamin, 7, 224, 225, 238, 249–251
Cobalt, 170, 221–223, 252, 253, 374
Cobalt(III) aquacomplex, Co(III)(aq), 5, 221,
222
Competitive inhibition, 432
© Springer Nature Switzerland AG 2019
E. Broclawik et al. (eds.), Transition Metals in Coordination Environments,
Challenges and Advances in Computational Chemistry and Physics 29,
https://doi.org/10.1007/978-3-030-11714-6
527