Modeling of molecular properties
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| 245 | 1 | 0 | |a Modeling of molecular properties |c ed. by Peter Comba |
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2011 | |
| 300 | |a XXV, 485 S. |b Ill., graph. Darst. | ||
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| adam_text | IMAGE 1
CONTENTS
PREFACE XVII LIST OF CONTRIBUTORS XIX
PART ONE THEORY AND CONCEPTS I
1 ACCURATE DISPERSION-CORRECTED DENSITY FUNCTIONALS FOR GENERAL
CHEMISTRY APPLICATIONS 3 LARS COERIGK AND STEFAN GRIMME
1.1 INTRODUCTION 3
1.2 THEORETICAL BACKGROUND 4
1.2.1 DOUBLE-HYBRID DENSITY FUNCTIONALS 4 1.2.2
LONDON-DISPERSION-CORRECTED DFT 6 1.3 EXAMPLES 8
1.3.1 GMTKN30 8
1.3.2 A MECHANISTIC STUDY WITH B2PLYP-D 10 1.3.3 DOUBLE-HYBRIDS FOR
EXCITED STATES 11 1.4 SUMMARY AND CONCLUSIONS 12
REFERENCES 14
2 FREE-ENERGY SURFACES AND CHEMICAL REACTION MECHANISMS AND KINETICS 17
JEREMY N. HARVEY 2.1 INTRODUCTION 17
2.2 ELEMENTARY REACTIONS 19
2.3 TWO CONSECUTIVE STEPS 20
2.4 MULTIPLE CONSECUTIVE STEPS 23 2.5 COMPETING REACTIONS 24
2.6 CATALYSIS 25
2.7 CONCLUSIONS 28
REFERENCES 28
BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/101059186X
DIGITALISIERT DURCH
IMAGE 2
VI CONTENTS
3 THE ART OF CHOOSING THE RIGHT QUANTUM CHEMICAL EXCITED-STATE
METHOD FOR LARGE MOLECULAR SYSTEMS 29 PHILIPP H.P HARBACH AND ANDREAS
DREUW 3.1 INTRODUCTION 29
3.2 EXISTING EXCITED-STATE METHODS FOR MEDIUM-SIZED AND LARGE MOLECULES
30 3.2.1 WAVEFUNCTION-BASED AB INITIO METHODS 31 3.2.2 DENSITY-BASED
METHODS 33 3.3 ANALYSIS OF ELECTRONIC TRANSITIONS 34 3.4 CALCULATION OF
STATIC ABSORPTION AND FLUORESCENCE SPECTRA 37 3.5 DARK STATES 40
3.5.1 EXCITED ELECTRONIC STATES WITH LARGE DOUBLE EXCITATION CHARACTER
40 3.5.2 CHARGE-TRANSFER EXCITED STATES 42 3.6 SUMMARY AND CONCLUSIONS
44
REFERENCES 45
4 ASSIGNING AND UNDERSTANDING NMR SHIFTS OF PARAMAGNETIC METAL COMPLEXES
49 MARKUS ENDERS
4.1 THE AIM AND SCOPE OF THE CHAPTER 49
4.2 BASIC THEORY OF PARAMAGNETIC NMR 50 4.2.1 THE ORIGIN OF THE
HYPERFINE SHIFT 50 4.2.1.1 THE CONTACT SHIFT 51 4.2.1.2 THE
PSEUDOCONTACT SHIFT 53 4.2.2 RELAXATION AND LINE WIDTHS 54
4.2.2.1 ELECTRONIC RELAXATION 55 4.2.2.2 DIPOLAR RELAXATION 55 4.2.2.3
CONTACT RELAXATION 56 4.2.2.4 CURIE RELAXATION 56 4.2.3 ADVICE FOR
RECORDING PARAMAGNETIC NMR SPECTRA 56
4.3 SIGNAL ASSIGNMENTS 58
4.3.1 COMPARISON OF SIMILAR COMPOUNDS 58 4.3.2 SEPARATION OF CONTACT AND
PSEUDOCONTACT SHIFT 58 4.3.3 ESTIMATING THE DIPOLAR CONTRIBUTIONS 59
4.3.4 DFT-CALCULATION OF SPIN-DENSITIES 59
4.4 CASE STUDIES 60
4.4.1 ORGANOCHROMIUM COMPLEXES 61 4.4.2 NICKEL COMPLEXES 62
REFERENCES 63
5 TRACING ULTRAFAST ELECTRON DYNAMICS BY MODEM PROPAGATOR APPROACHES 65
MARKUS PERNPOINTNER, ALEXANDER I. KULEFF, AND LORENZ S. CEDERBAUM
5.1 CHARGE MIGRATION PROCESSES 65
IMAGE 3
CONTENTS VII
5.1.1 THEORETICAL CONSIDERATIONS OF CHARGE MIGRATION 68
5.2 INTERATOMIC COULOMBIC DECAY IN NOBLE GAS CLUSTERS 70 5.2.1
THEORETICAL CONSIDERATIONS OF ICD 73 REFERENCES 74
6 NATURAL BOND ORBITALS AND LEWIS-LIKE STRUCTURES OF COPPER BLUE
PROTEINS 77 CLARK R. LANDIS AND FRANK WEINHOLD
6.1 INTRODUCTION: LOCALIZED BONDING CONCEPTS IN COPPER CHEMISTRY 77 6.2
LOCALIZED BONDS AND MOLECULAR GEOMETRIES IN POLYATOMIC CU COMPLEXES 83
6.3 COPPER BLUE PROTEINS AND LOCALIZED BONDS 86 6.4 SUMMARY 88
REFERENCES 88
7 PREDICTIVE MODELING OF MOLECULAR PROPERTIES: CAN WE CO BEYOND
INTERPRETATION? 91 TIMOTHY CLARK 7.1 INTRODUCTION 91
7.2 MODELS AND MODELING 91
7.3 PARAMETERIZED CLASSICAL AND QUANTUM MECHANICAL THEORIES 93 7.4
PREDICTIVE ENERGIES AND STRUCTURES 94 7.5 OTHER GAS-PHASE PROPERTIES 94
7.6 SOLVENT EFFECTS: THE MAJOR PROBLEM 95 7.7 REACTION SELECTIVITY 96
7.8 BIOLOGICAL AND PHARMACEUTICAL MODELING 97 7.8.1 SAR MODELING 98
7.8.2 FORCE FIELDS, DOCKING, AND SCORING 99 7.9 CONCLUSIONS 100
REFERENCES 102
8 INTERPRETATION AND PREDICTION OF PROPERTIES OF TRANSITION METAL
COORDINATION COMPOUNDS 107 PETER COMBA 8.1 INTRODUCTION 107
8.2 MOLECULAR STRUCTURE OPTIMIZATION 108 8.3 CORRELATION OF MOLECULAR
STRUCTURES AND PROPERTIES 110 8.4 COMPUTATION OF MOLECULAR PROPERTIES
111 8.5 A CASE STUDY: ELECTRONIC AND MAGNETIC PROPERTIES OF
CYANO-BRIDGED
HOMODINUCLEAR COPPER(II) COMPLEXES 112 8.6 CONCLUSIONS 116
REFERENCES 117
IMAGE 4
VIII CONTENTS
9 HOW TO REALIZE THE FULL POTENTIAL OF DFT: BUILD A FORCE
FIELD OUT OF IT 123 ROBERT JAMES DEETH
9.1 INTRODUCTION 123
9.2 SPIN-CROSSOVER IN FE(II) COMPLEXES 124 9.3 LIGAND FIELD MOLECULAR
MECHANICS 126 9.3.1 TRAINING DATA: FE(II)-AMINE COMPLEXES 127 9.3.2 LFMM
PARAMETER FITTING 128 9.4 MOLECULAR DISCOVERY FOR NEW SCO COMPLEXES 129
9.5 DYNAMIC BEHAVIOR OF SCO COMPLEXES 131 9.6 LIGHT-INDUCED EXCITED
SPIN-STATE TRAPPING 132 9.7 SUMMARY AND FUTURE PROSPECTS 135
REFERENCES 136
PART TWO APPLICATIONS IN HOMOGENEOUS CATALYSIS 137
10 DENSITY FUNCTIONAL THEORY FOR TRANSITION METAL CHEMISTRY:
THE CASE OF A WATER-SPLITTING RUTHENIUM CLUSTER 139 MAREN PODEWITZ,
THOMAS WEYMUTH, AND MARKUS REIHER INTRODUCTION 139 SHORTCOMINGS OF
PRESENT-DAY DENSITY FUNCTIONALS 139 DELOCALIZATION
ERROR/SELF-INTERACTION ERROR 140 SPIN-POLARIZATION/STATIC-CORRELATION
ERROR 141 STRATEGIES FOR CONSTRUCTING DENSITY FUNCTIONALS 142 A
PRACTICAL EXAMPLE: CATALYTIC WATER SPLITTING 144 A BINUCLEAR RUTHENIUM
WATER-SPLITTING CATALYST 144
COMPARISON OF DIFFERENT DENSITY FUNCTIONALS 147 COMPARISON WITH
EXPERIMENTAL DATA 148 THE OXO AND THE SUPEROXO STRUCTURE OF THE REACTIVE
[RU 2 O 2 ] 3+ SPECIES 149
INTERACTION WITH THE ENVIRONMENT: EXPLICIT SOLVATION
10.1 10.2 10.2.1 10.2.2 10.3 10.4 10.4.1 10.4.2 10.4.3
10.4.4
10.4.5
10.4.6
10.5
N
LI.I 11.2
11.3 11.4
OF [RU 2 O 2 ] 3+ 153
FORMATION AND STRUCTURE OF THE [RU 2 (OH 2 )O 2 ] 3+ INTERMEDIATE 154
CONCLUSIONS 158 REFERENCES 159
RATIONAL AND EFFICIENT DEVELOPMENT OF A NEW CLASS OF HIGHLY ACTIVE
RING-OPENING METATHESIS POLYMERIZATION CATALYSTS 165 MARTIN AUGUST
OTFRIED VOLLAND, THOMAS SCHNETZ, AND PETER HOFMANN INTRODUCTION 165 A
NEW LEAD STRUCTURE: INTRODUCTION OF CHELATING, BULKY,
ELECTRON-RICH BISPHOSPHINES WITH SMALL BITE ANGLES 168 ROMP ACTIVITY OF
THE NEUTRAL SYSTEMS 170 CATIONIC CARBENE COMPLEXES: SYNTHESIS AND
STRUCTURE 170
IMAGE 5
CONTENTS IX
11.4.1 A COMPARISON OF CARBENE VERSUS CARBYNE HYDRIDE
ISOMERS: L 2 CLRU=CH^ VERSUS L 2 CL(H)RUSCH + 171 11.4.2 DFT
CALCULATIONS 171 11.5 OLEFIN METATHESIS WITH CATIONIC CARBENE COMPLEXES:
MECHANISTIC CONSIDERATIONS 175 11.5.1 A GAS-PHASE STUDY OF CATIONIC
CARBENE COMPLEXES 176 11.5.2 SCREENING RESULTS 179 11.5.3 MECHANISTIC
RESULTS 180 11.5.3.1 ISOTOPE EFFECTS 180 11.5.3.2 OLEFIN IT-COMPLEX
PRE-EQUILIBRIUM 181 11.5.3.3 BACKBITING 181 11.5.4 DIRECT COMPARISON OF
ACTIVE SPECIES 182 11.6 ROMP KINETICS IN SOLUTION 183 11.6.1 BITE ANGLE
INFLUENCE ON ROMP ACTIVITY 183 11.6.2 ROMP ACTIVITY: A COMPARISON WITH
FIRST- AND SECOND-GENERATION
GRUBBS SYSTEMS IN SOLUTION 184 11.7 SUMMARY AND OUTLOOK 186 REFERENCES
187
12 EFFECTS OF SUBSTITUENTS ON THE REGIOSELECTIVITY OF
PALLADIUM-CATALYZED ALLYLIC SUBSTITUTIONS: A DFT STUDY 191 JEVGENIJ A.
RASKATOV AND CUENTER HELMCHEN 12.1 INTRODUCTION 191
12.2 COMPUTATIONAL DETAILS 195 12.3 RESULTS AND DISCUSSION 195 12.3.1
CALCULATIONS OF THE RC-ALLYL COMPLEXES 395 12.3.1.1 GEOMETRIES OF THE
JI-ALLYL COMPLEXES 195 12.3.1.2 CHARGE ANALYSIS OF THE IT- ALLYL
COMPLEXES 196 12.3.1.3 FRONTIER ORBITAL ANALYSIS 297 12.3.2 CALCULATIONS
OF TRANSITION STATES AND PRODUCT OLEFIN
COMPLEXES 198
12.3.3 TRANSITION STATE ANALYSIS 199 12.3 A OLEFIN COMPLEXES 202 12.4
CONCLUSIONS 203
REFERENCES 204
13 DICOPPER CATALYSTS FOR THE AZIDE ALKYNE CYCLOADDITION: A MECHANISTIC
DFT STUDY 207 BERND F. STRAEUB, MICHAEL BESSEL, AND REGINA BERG 13.1
INTRODUCTION 207
13.2 THEORETICAL METHODS 209 13.3 DISCUSSION OF THE CUAAC MECHANISM 209
13.4 CONCLUSION AND SUMMARY 212 REFERENCES 214
IMAGE 6
X CONTENTS
14 FROM DYNAMICS TO KINETICS: INVESTIGATION OF INTERCONVERTING
STEREOISOMERS AND CATALYZED REACTIONS 215 OLIVER TRAPP
14.1 INVESTIGATION OF INTERCONVERSIONS BY GAS CHROMATOGRAPHY 215 14.2
EVALUATION TOOLS 216
14.3 INVESTIGATION OF CATALYZED REACTIONS 218 14.3.1 CATALYTIC STUDIES
WITH ON-COLUMN REACTION CHROMATOGRAPHY 220 14.4 PERSPECTIVES 224
REFERENCES 225
15 MECHANISTIC DICHOTOMIES IN COUPLING-LSOMERIZATION-CLAISEN PERICYCLIC
DOMINO REACTIONS IN EXPERIMENT AND THEORY 227 THOMASJJ MUELLER, DANIEL M.
D SOUZA, AND BERNHARD MAYER
15.1 INTRODUCTION 227
15.2 COMPUTATION OF THE CONCLUDING INTRAMOLECULAR DIELS-ALDER REACTION
IN THE DOMINO FORMATION OF (TETRAHYDROISOBENZOFURAN)
SJJIRO-BENZOFURANONES OR SPIRO-INDOLONES 230 15.3 COMPUTATION OF THE
PERICYCLIC DICHOTOMIES OF PROPARGYL
TRITYLETHERS 231
15.4 CONCLUSIONS 238
REFERENCES 239
PART THREE APPLICATIONS IN PHARMACEUTICAL AND BIOLOGICAL CHEMISTRY 241
16 COMPUTATIONAL DESIGN OF NEW PROTEIN CATALYSTS 243 CERT KISS, SCOTT A.
JOHNSON, GEOFFREY NOSRATI, NIHAN CELEBI-OELCUEM, SEONAH KIM, ROBERT PATON,
AND KENDAL N. HOUK 16.1 INTRODUCTION 243
16.2 THE INSIDE-OUT APPROACH 244 16.3 CATALYST SELECTION AND THE
CATALYTIC UNIT 244 16.4 THEOZYMES 246
16.4.1 BACKGROUND 246 16.4.2 DEFINITION 247
16.4.3 SELECTION OF CATALYTIC GROUPS 247 16.4.4 THEOZYME DIVERSITY 248
16.4.5 APPLICATIONS OF THEOZYMES 248 16.5 SCAFFOLD SELECTION AND
THEOZYME INCORPORATION 249
16.5.1 OVERVIEW AND BACKGROUND 249 16.5.2 ROSETTAMATCH 249 16.5.3 GESS
250
16.6 DESIGN 252
16.6.1 OVERVIEW 252 16.6.2 ROSETTADESIGN 252 16.7 EVALUATING MATCHES AND
DESIGNS 253 16.7.1 FILTERING AND RANKING MATCHES 253
IMAGE 7
CONTENTS XI
16.7.1.1 EDGE 253
16.7.1.2 SASA 253 16.7.2 RANKING AND EVALUATING DESIGNS 254 16.7.2.1
EMPIRICAL CRITERIA 254 16.7.2.2 REVERTING UNNECESSARY MUTATIONS 254
16.7.2.3 MOLECULAR DYNAMICS EVALUATION 255 16.8 EXPERIMENTS 257
16.9 SUCCESSFUL ENZYME DESIGNS 257 16.9.1 RETRO-ALDOL REACTION 257
16.9.2 KEMP ELIMINATION 259 16.9.3 DIELS-ALDER CYCLOADDITION 259 16.10
RATIONAL REDESIGN AND DIRECTED EVOLUTION OF DESIGNED ENZYMES
WITH LOW ACTIVITIES 260 16.10.1 ITERATIVE APPROACH TO DE NOVO ENZYME
DESIGN: RATIONAL REDESIGN 260 16.10.2 DIRECTED EVOLUTION OF KE70 262
16.11 SUMMARY 263
REFERENCES 263
17 COMPUTER-ASSISTED DRUG DESIGN 267 HANS-DIETER HOELTJE 17.1
NEURAMINIDASE INHIBITORS 267 17.1.1 PHYSIOLOGICAL FUNCTION OF
NEURAMINIDASE 267 17.1.2 THE SUBSTRATE: SIALIC ACID 268 17.1.3 THE
DEVELOPMENT OF ZANAMIVIR 269 17 AA DEVELOPMENT OF THE ORALLY ACTIVE
AGENT OSELTAMIVIR 270 17.2 CYCLOOXYGENASE INHIBITORS 273 17.2.1
CYCLOOXYGENASE (COX) 273 17.2.1.1 PHYSIOLOGICAL FUNCTIONS OF COX-1 AND
COX-2 274 17.2.1.2 STRUCTURAL COMPARISON OF COX-1 AND COX-2 275 17.2.2
MOLECULAR STRUCTURES OF TYPICAL COX-1 SELECTIVE INHIBITORS 277
17.2.3 MOLECULAR STRUCTURE OF TYPICAL COX-2 SELECTIVE INHIBITORS 277
17.3 CONCLUDING REMARKS 279 REFERENCES 279
18 STATICS OF BIOMACROMOLECULES 281 PRAKASH C. RATHI, CHRISTOPHER
PFLEGER, SIMONE FUELLE, DORIS L KLEIN, AND HOLGER GOHLKE 18.1
INTRODUCTION 281
18.2 RIGIDITY THEORY AND ANALYSIS 282 18.2.1 INTRODUCTION TO RIGIDITY
THEORY 282 18.2.2 MODELING BIOMACROMOLECULES AS CONSTRAINT NETWORKS 284
18.2.3 SIMULATING FOLDED-UNFOLDED TRANSITIONS IN
BIOMACROMOLECULES 284 18.2.4 CONSTRAINT NETWORK ANALYSIS 285
IMAGE 8
XII CONTENTS
18.2.5 INDICES TO CHARACTERIZE FLEXIBILITY AND RIGIDITY 287
18.2.5.1 GLOBAL INDICES 287 18.2.5.2 LOCAL INDICES 287 18.3 APPLICATION
OF RIGIDITY ANALYSIS TO BIOMACROMOLECULES 289 16.3.1 COARSE-GRAINING FOR
SIMULATING CONFORMATIONAL TRANSITIONS
IN PROTEINS 289
18.3.2 THEMOSTABILIZATION OF PROTEINS 290 18.3.3 FLEXIBILITY OF
ANTIBIOTICS BINDING SITES AND AUOSTERIC SIGNAL TRANSMISSION IN RIBOSOMAL
STRUCTURES 291 18.3.3.1 DERIVING A NEW CONSTRAINT NETWORK
PARAMETERIZATION FOR
RNA STRUCTURES 291
18.3.3.2 ANALYZING THE RIBOSOMAL EXIT TUNNEL 292 18.4 CONCLUSIONS 294
REFERENCES 294
19 STRAINED MOLECULES: INSIGHTS FROM FORCE DISTRIBUTION ANALYSIS 301
FRAUKE GRAETER 19.1 STRAIN IN MOLECULES 301
19.1.1 STRAINED RINGS: STRUCTURE AND REACTIVITY 302 19.1.2 MOLECULES
UNDER TENSILE FORCES 303 19.2 FORCE DISTRIBUTION ANALYSIS 303 19.2.1
CONCEPT 304
19.2.2 APPLICATIONS 306 19.2.2.1 MUSCLE: TITIN IMMUNOGLOBULIN 307
19.2.2.2 MATERIALS: SILK 308 19.2.2.3 BLOOD: VON WILLEBRAND FACTOR 308
19.2.2.4 GENE EXPRESSION: METJ REPRESSOR 308 19.3 OUTLOOK 309
REFERENCES 309
20 MERCURY DETOXIFICATION BY BACTERIA: SIMULATIONS OF TRANSCRIPTION
ACTIVATION AND MERCURY-CARBON BOND CLEAVAGE 311 HAO-BO GUO, JERRY M.
PARKS, ALEXANDERJOHS, AND JEREMY C. SMITH 20.1 INTRODUCTION 311
20.2 TRANSCRIPTION ACTIVATION OF MEROP BY MERR UPON HG(II)-BINDING 312
20.2.1 COMPARISONS BETWEEN MD AND SAXS 314 20.2.2 GLOBAL DYNAMICS OF
HG(II)-MERR IN SOLUTION 314 20.2.3 OPENING-AND-CLOSING DYNAMICS OF
HG(II)-MERR 315 20.2.4 DISCUSSION AND IMPLICATIONS OF MD SIMULATIONS 317
20.3 HG-C BOND CLEAVAGE CATALYZED BY THE MERB 318 20.3.1 BACKGROUND 318
20.3.2 METHODS FOR DFT CALCULATIONS 320 20.3.3 RESULTS OF THE DFT
CALCULATIONS 320
IMAGE 9
CONTENTS XIII
20.4 SUMMARY AND CONCLUSIONS 322
REFERENCES 323
21 ELUCIDATION OF THE CONFORMATIONAL FREEDOM OF FERROCENE AMINO ACID
(BIO)CONJUGATES: A COMPLEMENTARY THEORETICAL AND EXPERIMENTAL APPROACH
325 KATJA HEINZE, KRISTINA HUETTINGER, AND DANIEL SIEBLER 21.1
INTRODUCTION 325
21.2 SIMPLE FERROCENE AMINO ACID (BIO)CONJUGATES 328 21.3 SYSTEMS WITH
AMIDE-BRIDGED FCA UNITS 336 21.4 MODELING RESPONSES TO EXTERNAL STIMULI
341 21.5 CONCLUSIONS 344
REFERENCES 345
PART FOUR APPLICATIONS IN MAIN CROUP, ORGANIC, AND ORGANOMETALLIC
CHEMISTRY 347
22 THEORETICAL INVESTIGATION OF THE 13C NMR CHEMICAL SHIFT-NCN ANGLE
CORRELATION IN N-HETEROCYCLIC CARBENES 349 MICHAEL NONNENMACHER AND
DORIS KUNZ 22.1 INTRODUCTION 349
22.2 METHOD VALIDATION 350 22.3 C-NMR CHEMICAL SHIFT -N-C-N ANGLE
CORRELATION WITHIN VARIOUS CARBENE TYPES 351 22.4 N-C-N ANGLE-SHIELDING
TENSOR CORRELATIONS: CARBENE A 353 22.5 CORRELATION BETWEEN N-C-N ANGLE
AND HOMO-LUMO
GAP AE: CARBENE A 356 22.6 CORRELATIONS IN N-HETEROCYCLIC CARBENES 359
REFERENCES 362
23 STRUCTURES OF AZOLE-CONTAINING MACROCYCLIC PEPTIDES 365 ARON PINTER
AND GEBHARD HABERHAUER 23.1 AZOLES IN NATURE AND CIVILIZATION 365 23.2
AZOLE-CONTAINING MACROCYCLIC PEPTIDES IN NATURE: OPENING
NEW BOUNDARIES IN SCIENCE 366 23.3 ACHIRAL APPLICATIONS OF
LISSOCLINUM-REHTED MACROCYCLIC PEPTIDES 386 23.4 APPLICATIONS OF
LISSOCLINUM- RELATED MACROCYCLIC PEPTIDES
AS CHIRAL TOOLS 387 REFERENCES 393
24 MODELING OF COMPLEX POLYKETIDES: STEREOCHEMICAL DETERMINATION BY A
COMBINATION OF COMPUTATIONAL AND NMR METHODS 397 DIRK MENCHE AND SANDRA
DREISIGACKER 24.1 MYXOBACTERIAL POLYKETIDES 397
IMAGE 10
XIV CONTENTS
24.2 DEVELOPMENT OF COMPUTATIONAL AND NMR METHODS FOR
STEREOCHEMICAL DETERMINATION: CASE STUDIES WITH THE ARCHAZOLIDS 399
24.2.1 J-BASED CONFIGURATIONAL METHODS AND MOLECULAR MECHANICS STUDIES
399 24.2.2 RESTRAINED MOLECULAR MODELING 403 24.2.3 CALCULATION AND
DETERMINATION OF RESIDUAL DIPOLAR
COUPLINGS 403
24.3 SELECTED APPLICATIONS OF COMBINED COMPUTATIONAL AND NMR METHODS FOR
STEREOCHEMICAL DETERMINATION 406 24.3.1 ETNANGIEN 406
24.3.2 RHIZOPODIN 408 24 A CONCLUSION AND PERSPECTIVES 410 REFERENCES
410
25 QUANTIFYING BUILDING PRINCIPLES OF BORANE CLUSTERS 413 MATTHIAS
HOFMANN 25.1 INTRODUCTION 413
25.2 STRUCTURAL FEATURES AND ENERGY PENALTIES 414 25.2.1 SIX-VERTEX
NIDO-CLUSTER 414 25.2.2 TEN-VERTEX NIDO-CLUSTER 416 25.2.3 ELEVEN-VERTEX
NIDO-CLUSTER 416
25.2.4 TWELVE-VERTEX CLOSO-CLUSTER 418 25.3 MACROPOLYHEDRAL BORANES 419
25.3.1 WHEN IS A MACROPOLYHEDRON PREFERRED? 420
25.3.2 WHAT IS THE BEST CLUSTER FRAGMENT FOR MACROPOLYHEDRA? 421
25.3.3 WHAT IS THE MOST STABLE MACROPOLYHEDRON FOR A GIVEN FORMULA? 421
25.4 CONCLUSIONS 423
REFERENCES 423
26 HYDROGENATION AND DEHYDROGENATION OF DINUCLEAR BORON- AND GALLIUM
HYDRIDES: QUANTUM CHEMICAL CALCULATIONS AND EXPERIMENTS 425 HANS-JOERG
HIMMEL 26.1 DIHYDROGEN ACTIVATION WITH MAIN-GROUP ELEMENT
COMPOUNDS 425
26.2 PRELIMINARY QUANTUM CHEMICAL CALCULATIONS 426 26.3 EXPERIMENTAL
STUDIES IN CONCERT WITH QUANTUM CHEMICAL CALCULATIONS 430 26.3.1 STEPL:
ADDUCTS OF BORANES AND GALLANES TO BICYCLIC
GUANIDINES 430
26.3.2 STEP 2: DEHYDROGENATION TO GIVE THE DINUCLEAR HYDRIDES [H 2
E(N-GUANIDINATE)] 2 434
IMAGE 11
CONTENTS XV
26.3.3 STEP3: REPEATED DEHYDROGENATION LEADING TO
DOUBLE-BASE-STABILIZED DIBORANE(4) OR DIGALLANE(4) MOLECULES
[HE(N-GUANIDINATE)] 2 437 26.3.4 QUANTUM CHEMICAL CALCULATIONS ON THE
POSSIBLE REACTION MECHANISM 440 26.3.5 OXIDATIVE INSERTION REACTIONS
INTO THE B-B BOND
OF DOUBLE-BASE-STABILIZED DIBORANE(4) MOLECULES 443 26.3.5.1 SULFURATION
AND REACTION WITH DISULFIDES 443 26.3.5.2 B-B BOND PROTONATION 446
26.3.6 ALTERNATIVE ACCESS ROUTES TO DOUBLE-BASE-STABILIZED DIBORANE(4)
MOLECULES 450 REFERENCES 452
27 CAGES AND CLUSTERS OF INDIUM: SPHERICAL AROMATICITY? 455 GERALD
LINTI, MARTINA BUEHLER, KIRILL MONAKHOV, AND THOMAS ZESSIN 27.1
INTRODUCTION 455
27.2 SYNTHESIS OF POLYHEDRAL INDIUM CLUSTERS 456 27.3 QUANTUM CHEMICAL
CALCULATIONS 459 27.3.1 METHODS 459
27.3.2 DFT-CALCULATIONS ON [E 8 H 8 ] N ~ CLUSTERS 459 27.3.3
AROMATICITY OF [E N H N ] 2 CLUSTERS 460 27.4 SUMMERY 462
REFERENCES 466
28 LIPOPHILIC ANIONS 469
BERND F. STRAEUB AND MICHAEL WREDE REFERENCES 472
INDEX 473
|
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| author2 | Comba, Peter 1953- |
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| author_facet | Comba, Peter 1953- |
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| ctrlnum | (OCoLC)725019867 (DE-599)DNB101059186X |
| dewey-full | 541.220113 |
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| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.220113 |
| dewey-search | 541.220113 |
| dewey-sort | 3541.220113 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Book |
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| id | DE-604.BV039521843 |
| illustrated | Illustrated |
| indexdate | 2025-02-03T17:28:01Z |
| institution | BVB |
| isbn | 3527330216 9783527330218 9783527636402 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-024374312 |
| oclc_num | 725019867 |
| open_access_boolean | |
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| owner_facet | DE-91G DE-BY-TUM DE-11 DE-20 DE-703 DE-19 DE-BY-UBM DE-83 |
| physical | XXV, 485 S. Ill., graph. Darst. |
| publishDate | 2011 |
| publishDateSearch | 2011 |
| publishDateSort | 2011 |
| publisher | Wiley-VCH |
| record_format | marc |
| spellingShingle | Modeling of molecular properties Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd Simulation (DE-588)4055072-2 gnd Modellierung (DE-588)4170297-9 gnd Molekulardesign (DE-588)4265444-0 gnd Molekül (DE-588)4039972-2 gnd |
| subject_GND | (DE-588)4183784-8 (DE-588)4055072-2 (DE-588)4170297-9 (DE-588)4265444-0 (DE-588)4039972-2 |
| title | Modeling of molecular properties |
| title_auth | Modeling of molecular properties |
| title_exact_search | Modeling of molecular properties |
| title_full | Modeling of molecular properties ed. by Peter Comba |
| title_fullStr | Modeling of molecular properties ed. by Peter Comba |
| title_full_unstemmed | Modeling of molecular properties ed. by Peter Comba |
| title_short | Modeling of molecular properties |
| title_sort | modeling of molecular properties |
| topic | Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd Simulation (DE-588)4055072-2 gnd Modellierung (DE-588)4170297-9 gnd Molekulardesign (DE-588)4265444-0 gnd Molekül (DE-588)4039972-2 gnd |
| topic_facet | Struktur-Aktivitäts-Beziehung Simulation Modellierung Molekulardesign Molekül |
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