COMPUTATIONAL ORGANOMETALLIC CHEMISTRY

By D. LURIO

CONTENTS 1 INTRODUCTION 2 RECIPE FOR AN ORGANOMETALLIC FORCE FIELD 3 COMPUTATIONAL APPROACHES TO THE QUANTI?CATION OF STERIC EFFECTS 4 THE ACCURACY OF QUANTUM CHEMICAL METHODS FOR THE CALCULATION OF TRANSITION METAL COMPOUNDS 5 NONDYNAMIC CORRELATION EFFECTS IN TRANSITION METAL COORDINATION COMPOUNDS 6 QUANTITATIVE CONSIDERATION OF STERIC EFFECTS THROUGH HYBRID QUANTUM MECHANICS/MOLECULAR MECHANICS METHODS 7 HIV INTEGRASE INHIBITOR INTERACTIONS WITH ACTIVE-SITE METAL IONS: FACT OR FICTION? 8 CYCLOMETALLATION OF A COMPUTATIONALLY DESIGNED DIENE: SYNTHESIS OF ()-ANDROST-4-ENE-3,16-DIONE 9 RHODIUM-MEDIATED INTRAMOLECULAR C–H INSERTION: PROBING THE GEOMETRY OF THE TRANSITION STATE 10 MOLECULAR MECHANICS MODELING OF ORGANOMETALLIC CATALYSTS 11 TITANIUM CHEMISTRY 12 SPIN-FORBIDDEN REACTIONS IN TRANSITION METAL CHEMISTRY 13 OXIDATIVE ADDITION OF DIHYDROGEN TO M(PH3)2CL, M RH AND IR: A COMPUTATIONAL STUDY USING DFT AND MO METHODS 14 THE ELECTRONIC STRUCTURE OF ORGANOACTINIDE COMPLEXES VIA RELATIVISTIC DENSITY FUNCTIONAL THEORY: APPLICATIONS TO THE ACTINOCENE COMPLEXES AN(?8-C8H8)2 (AN TH–AM) 15 PI BONDING IN GROUP 13–GROUP 15 ANALOGS OF ETHENE 16 MAIN GROUP HALF-SANDWICH AND FULL-SANDWICH METALLOCENES