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	Contents

1	Some Reflections on Chemistry - Molecular, Supramolecular and Beyond	1
1.1	From Structure to Information. The Challenge of Instructed Chemistry	1
1.2	Steps Towards Complexity	3
1.3	Chemistry and Biology, Creativity and Art	5
2	Chemical Synthesis and Biological Studies of the Epothilones - Microtubule Stabilizing Agents with Enhanced Activity Against Multidrug-Resistant Cell Lines and Tumors	8
2.1	Introduction	8
2.2	Total Synthesis of Epothilones	9
2.3	First Generation Syntheses of Epothilones A and B	9
2.4	First Generation Synthesis of the Acyl Domain	10
2.5	Investigation of C9-C10 Bond Construction Through Ring Closing Metathesis	12
2.6	B-Alkyl Suzuki Strategy	12
2.7	Macrolactonization and Macroaldolization Approaches	16
2.8	A New and More Efficient Synthesis of Epothilone B	18
2.9	Dianion Equivalents Corresponding to the Polypropionate Domain of Epothilone B	19
2.10	B-Alkyl Suzuki Merger	20
2.11	Stereoselective Noyori Reduction	21
2.12	Discovery of a Remarkable Long-Range Effect on the Double Diastereoface Selectivity in an Aldol Condensation	22
2.13	Preparation of Other Epothilone Analogs	25
2.14	Biological Evaluation of Epothilones	26
2.15	SAR Analysis of Epothilones: The Zone Approach	26
2.16	In Vitro Analysis Comparison to Paclitaxel and Related Agents	28
2.17	In Vivo Analysis: Comparisons to Paclitaxe	l30
2.18	Conclusions	33
2.19	Acknowledgements	33
3	The Spirotetrahydrofuran Motif: its Role in Enhancing Ligation in Belted Ionophores, Biasing Cyclohexane Conformation, and Restricting Nucleoside/Nucleotide Conformation	37
3.1	Introduction	37
3.2	syn-1,3,5-Orientation on a Cyclohexane Core	40
3.3	Maximally Substituted Hexa(spirotetrahydrofuranyl)-cyclohexanes	43
3.4	Spirocyclic Restriction of Nucleosides/Nucleotides	49
3.5	Acknowledgement	51
4	Heterogeneous Catalysis: from "Black Art" to Atomic Understanding	54
4.1	Introduction	54
4.2	A Case Study: Ammonia Synthesis	55
4.3	The Surface Science Approach	57
4.4	The Atomic Mechanism of a Catalytic Reaction: Oxidation of Carbon Monoxide	62
4.5	Further Aspects	66
5	Drugs for a New Millennium	70
5.1	Introduction	70
5.2	Cell Death	70
5.3	Stroke and Myocardial Infarct	71
5.4	Schizophrenia	75
5.4.1	Neuroleptic Drug Development	76
5.4.2	Drug Psychoses	79
5.5	Drugs of Abuse	81
5.5.1	Definitions and Varieties	81
5.5.2	Approaches to Treatment: Focus on Cocaine	83
5.6	Conclusions and New Directions	85
5.7	Acknowledgements	87
6	Protein Folding and Beyond	89
6.1	Introduction	89
6.1.1	Computational Protein Folding	91
6.1.2	All-atom Simulations of Protein Unfolding and Short Peptide Folding	92
6.2	All-Atom Simulations of Folding of Small Proteins	93
6.2.1	Concomitant Hydrophobic Collapse and Partial Helix Formation	93
6.2.2	A Marginally Stable Intermediate State	94
6.3	A Perspective View	96
7	The Enzymology of Biological Nitrogen Fixation	102
7.1	Early History	102
7.2	Practical Applications	103
7.3	Biochemistry of N₂ Fixation	104
7.4	First Product of N₂ Fixation	105
7.5	Studies with ¹⁵N as a Tracer	105
7.6	N₂ Fixation with Cell-Free Preparations	106
7.7	Nitrogenase Consists of Two Proteins	107
7.8	ATP Furnishes Energy for Fixation	108
7.9	H₂ an Obligatory Product of the Nitrogenase Reaction	108
7.10	N₂ and HD Formation	109
7.11	Electron Transfer Sequence	109
7.12	Alternative Substrates	110
7.13	N₂ Fixation in Non-Leguminous Plants	110
7.14	Control of Nitrogenase	111
7.15	Magnitude of Chemical and Biological N₂ Fixation	111
7.16	Associative Biological N₂ Fixation	112
7.17	Genetics of Biological N₂ Fixation	112
7.18	Composition and Structure of Nitrogenases	113
7.19	Selection of N₂ Fixers	113
8	The Chemistry of Nitrogen in Soils	117
8.1	Introduction	117
8.2	Nitrogen Fixation and Ensuing Reactions	117
8.3	Amino Acids, Amino Sugars, and Ammonia in Soils	118
8.4	Nucleic Acid Bases in Soils	121
8.5	Bioavailability of the NH-N Fraction	121
8.6	Chemistry of the UH-N Fraction	122
8.7	Chemistry of the NH-N Fraction	122
8.8	Pyrolysis-field ionization mass spectrometry (Py-FIMS) and Curie-point pyrolysis-gas chromatography/mass spectrometry (CpPy-GC/MS) of soils	124
8.9	Origins of Major N Compounds Identified	125
8.10	¹⁵N MR analysis of soils	126
8.11	Distribution of N in Soils	127
8.12	Concluding Comments	127
9	Spherical Molecular Assemblies: A Class of Hosts for the Next Millennium	130
9.1	Introduction	130
9.1.1	Supramolecular Chemistry	130
9.1.2	Towards Supramolecular Synthesis	131
9.1.3	Self-Assembly	131
9.2	Overview	132
9.3	A Spherical Molecular Assembly Held Together by 60 Hydrogen Bonds	132
9.3.1	Polyhedron Model - Snub Cube	133
9.4	General Principles for Spherical Host Design	134
9.4.1	Spheroid Design	134
9.4.2	Self-Assembly	134
9.4.3	Subunits for Spheroid Design and Self-Assembly	135
9.4.4	Platonic Solids	137
9.4.5	Archimedean Solids	138
9.4.6	Models for Spheroid Design	139
9.5	Examples from the Laboratory and from Nature	140
9.5.1	Platonic Solids	140
9.5.1.1	Tetrahedral Systems (T_d, T_h, T)	140
9.5.1.2	Octahedral Systems (O_h, O)	141
9.5.1.3	Icosahedral Systems (I_h, I)	142
9.5.2	Archimedean Solids	143
9.5.2.1	Trunctated Tetrahedron (1)	143
9.5.2.2	Cuboctahedron (2)	144
9.5.2.3	Trunctated Octahedron (4)	144
9.5.2.4	Rhombicuboctahedron (5)	145
9.5.2.5	Snub Cube (6)	145
9.5.2.6	Trunctated Icosahedron (10)	145
9.5.3	Archimedean Duals and Irregular Polygons	146
9.5.3.1	Rhombic Dodecahedron (2)	146
9.5.4	Irregular Polygons	147
9.6	Why the Platonic and Archimedean Solids?	147
9.7	Conclusion	148
10	The Combinatorial Approach to Materials Discovery	151
10.1	Introduction	151
10.2	History of Rapid Synthesis Approaches in Materials Research	152
10.2.1	Early Work	152
10.2.3	Recent Innovations	154
10.2.4	The Continuous Compositional Spread (CCS) Approach	156
10.3	Systematized Search for a New High- Thin-film Material	158
10.3.1	General Considerations for Investigating New Materials Systems	158
10.3.2	The Problem: Finding New High Dielectric-Constant Materials	159
10.3.3	Measurement Strategy and Figure of Merit	161
10.3.4	Electrical and Compositional Evaluation	162
10.4	Identification of a Promising Candidate and Discussion of Trends	164
10.4.1	Initial Survey	164
10.4.2	The Zr-Sn-Ti-O System	164
10.4.3	Single-Target Synthesis and Detailed Electrical Characterization	167
10.4.4	HfTT Analog	168
10.4.5	Other Systems	168
10.4.6	Other Problems for Which a Combinatorial Approach is Well Suited	171
10.4.7	New Magnetic Materials	171
10.4.8	Superconductors	172
10.4.9	Thermoelectric materials	172
10.4.10	Piezoelectric materials	172
10.4.11	Ferroelectric Materials	173
10.4.12	Optical Materials	173
10.4.13	Catalysts	173
10.5	Concluding Comments	173
11	On One Hand But Not The Other: The Challenge of the Origin and Survival of Homochirality in Prebiotic Chemistry	175
11.1	Symmetry Breaking and Chiral Induction	177
11.1.1	Is it Intrinsic?	177
11.1.2	Is it Fluctuational?	179
11.1.3	Is it Extrinsic?	181
11.2	Experimental Studies of Chiral Induction	181
11.2.1	Intrinsic Mechanisms	182
11.2.2	Fluctuational Mechanisms	183
11.2.3	Extrinsic Mechanisms	185
11.3	Chiral Amplification and Takeover	186
11.3.1	Autoamplification by Polymerization/Depolymerization	187
11.3.2	Enantiomeric Amplification by Change of Phase	189
11.3.3	Metal-Assisted Enantiomeric Amplification	189
11.3.4	Amplification by Molecular Propagation from a Chiral Center	191
11.3.5	Amplification by CPL Photoinduction	192
11.4	The Sequestration of Chirality	193
11.4.1	Porous Minerals	194
11.4.2	Amphiphilic Vesicles	195
11.5	Setting the Scene for Life	196
11.6	The Rocky Road to Life?	198
11.7	Concluding Remarks	202
11.8	Acknowledgments	202
12	Chemical Reaction Dynamics Looks to the Understanding of Complex Systems	209
	Acknowledgement	217
13	The Past, Present, and Future of Quantum Chemistry	219
	Introduction	219
13.2	The History and Present Status of Quantum Chemistry	221
13.2.1	The Gaussian Programs	221
13.2.2	Coupled Cluster Theory	222
13.2.3	Multireference Approaches	224
13.2.4	Analytic Gradient Techniques	226
13.2.5	Density-Functional Theory	228
13.2.6	Integral-Direct Methods	230
13.3	The Future of Quantum Chemistry	231
13.3.1	Extensions to Large Systems	232
13.3.2	Pursuit of Spectroscopic Accuracy	235
13.3.3	Potential Energy Surfaces for Reaction Dynamics	238
13.4	Conclusions	241
13.5	Acknowledgements	242
13.6	Appendix: Nomenclature	242
14	Quantum Alchemy	247
14.1	From Alchemy to Quantum Theory	247
14.2	Applying Quantum Theory	248
14.3	Total Energy Calculations	256
14.4	Novel Materials	262
14.5	The Future	266
	Acknowledgements	268
15	Quantum Theory Project	271
15.1	Introduction	271
15.2	Background	271
15.3	Wave Function Theory	274
15.4	Density Functional Theory	278
15.5	Ab Initio Density Functional Theory	281
15.5.1	Exact Exchange	281
15.5.2	Exact Correlation	283
	Acknowledgements	284
	Index	287

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	Ullmann's Encyclopedia of Industrial Chemistry Electronic Release 2010 ORBIT Molekülbaukasten Chemie Basis-Set mit 160 Teilen und farbigem Booklet Professionell Präsentieren in den Natur- und Ingenieurwissenschaften
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	Ballwieser, Wolfgang / Beine, Frank / Hayn, Sven / Peemöller, Volker H. / Schruff, Lothar / Weber, Claus-Peter (eds.) Handbuch IFRS 2010 99.90 Euro valid until 30 April 2010
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