Cundari Th.R. -- Computational Organometallic Chemistry-0824704789

428

Reductive elimination, 102

Restricted active space SCF (RASSCF), 134, 139, 151, 153

Restricted open shell Hartree-Fock (ROHF), 139, 279

Reverse transcriptase, 185, 186 Rhenium peroxides, 104 Rhodium, 217

Rhodium carbene, 219, 221 Rotational barriers, 385 Ru(bipy)3, 32 Ru(CO)2(PR3)3, 173

Salicylhydrazines, 190, 191, 198 Sandwich complexes, 346, 368, 399,

407

Scalar relativistic effects, 352 Self-consistent field (SCF), 65, 356 Semiempirical methods, 416

SHOP (Shell higher olefin process), 265, 267

Silane polymerization, 275 Simplex, 19,23

Singular value decomposition, 25, 26

6-31G*, 266, 416

Slater determinant, 294, 382 Slater-type orbitals (STOs), 351, 352 Solid angles, 53, 56

Spin crossover, 299

Spin orbitals (spinors), 362

Index

Spin-forbidden reactions, 291, 292, 297, 318

Spin-orbit coupling, 129, 281, 285, 293, 295, 352, 362

Sum-over-states (SOS), 108

Taddol, 215 Thiazolothiazepines, 189, 191 3-21G*, 192

Tolman’s cone angle, 40, 49, 50, 65 Tricarbonyl complexes, 83

Universal Force Field (UFF), 45, 238,

266

Uranocene, 346, 359

Urey-Bradley, 41

Water-gas shift reaction, 97, 100 Weight factors, 20

Werner complexes, 143, 153 Wilkinson’s catalyst, 323

X-ray crystallography, 15

Zeolites, 239, 255, 262, 264, 265 Zerner’s intermediate neglect of differen-

tial overlap (ZINDO), 208, 211, 214 Zero order regular appoximation

(ZORA), 80, 88

Ziegler-Natta polymerization, 239, 240, 256, 258, 260, 262, 275