Quantitative treatments of solute solvent interactions:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Amsterdam u.a.
Elsevier
1994
|
| Schriftenreihe: | Theoretical and computational chemistry
1 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XI, 368 S. Ill., graph. Darst. |
| ISBN: | 044482054X |
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Datensatz im Suchindex
| _version_ | 1804124759822172160 |
|---|---|
| adam_text | THEORETICAL AND COMPUTATIONAL CHEMISTRY QUANTITATIVE TREATMENTS OF
SOLUTE/SOLVENT INTERACTIONS EDITED BY P. POLITZER J.S. MURRAY DEPARTMENT
OF CHEMISTRY UNIVERSITY OF NEW ORLEANS NEW ORLEANS, LA 70148, USA 1994
ELSEVIER AMSTERDAM - LAUSANNE * NEW YORK - OXFORD - SHANNON * TOKYO VU
TABLE OF CONTENTS CHAPTER 1. PERSPECTIVES AND OVERVIEW, P. POLITZER AND
J.S. MURRAY 1 CHAPTER 2. DEVELOPMENT AND BIOLOGICAL APPLICATIONS OF
QUANTUM MECHANICAL CONTINUUM SOLVATION MODELS, C.J. CRAMER AND D.G.
TRUHLAR 9 1. INTRODUCTION 9 2. MODELING AQUEOUS SOLVATION 12 2.1.
ELECTROSTATIC COMPONENTS OF SOLVATION FREE ENERGY 14 2.1.1. THE POISSON
EQUATION 14 2.1.2. THE BORN EQUATION 15 2.1.3. THE REACTION FIELD
APPROACH 16 2.1.4. TRUNCATED SINGLE-CENTER MULTIPOLAR EXPANSIONS 19
2.1.5. GENERALIZED REACTION FIELDS FROM SURFACE CHARGE DENSITIES 21 2.2.
NON-ELECTROSTATIC COMPONENTS OF SOLVATION FREE ENERGY .. 22 2.3. THE SMX
MODEIS AND ABSOLUTE FREE ENERGIES OF SOLVATION 25 2.4. NONEQUILIBRIUM
SOLVATION 29 3. APPLICATIONS TO BIOLOGICALLY INTERESTING SYSTEMS 30 3.1.
AQUEOUS SOLVATION EFFECTS ON ELECTRONIC STRUCTURE - THE NUCLEIC ACIDS 30
3.2. AQUEOUS SOLVATION EFFECTS ON MOLECULAR CONFORMATION .. 33 3.2.1.
DOPAMINE 33 3.2.2. ETHYLENE GLYCOL AND GLUCOSE 35 4. OTHER SOLVENTS 38
4.1. MODELING SOLVATION IN NON-AQUEOUS SOLVENTS 38 4.2. QUANTITATIVE
STRUCTURE-ACTIVITY RELATIONSHIPS AND LINEAR SOLVATION ENERGY
RELATIONSHIPS 39 5. PROPERTIES OF SOLVATED MOLECULES AS PREDICTORS FOR
STRUCTURE- ACTIVITY RELATIONSHIPS 41 6. CONCLUDING REMARKS 43 CHAPTER 3.
SOME EFFECTS OF MOLECULAR STRUCTURE ON HYDROGEN-BONDING INTERACTIONS.
SOME MACROSCOPIC AND MICROSCOPIC VIEWS FROM EXPERIMENTAL AND THEORETICAL
RESULTS, R.W. TAFT AND J.S. MURRAY 55 1. INTRODUCTION 55 2. BACKGROUND
AND DEVELOPMENT OF HYDROGEN BONDING PARAMETERS 56 2.1. THE
SOLVATOCHROMIC COMPARISON METHOD: LSER (LINEAR SOLVATION ENERGY
RELATIONSHIPS) 56 2.2. THE EMERGENCE OF SOLUTE PARAMETERS: LSER 57 3.
HYDROGEN-BONDED COMPLEXES 58 VLLL 4. RECENT DEVELOPMENTS IN THE
DETERMINATION OF AN OVERALL HYDROGEN-BOND-DONATING SOLVATION ENERGY AND
PARAMETER (ECC) 62 4.1. METHODOLOGY 62 4.2. CURRENT RESULTS 63 5.
THEORETICAL REPRESENTATIONS OF SS^, OC^ AND AVOH 68 5.1. GENERAL
INTERACTION PROPERTIES FUNCTION (GIPF) APPROACH 68 5.2. CORRELATIONS
WITH HYDROGEN BOND BASICITY 71 5.3. CORRELATIONS WITH HYDROGEN BOND
ACIDITY 73 5.4. CORRELATIONS WITH O*H FREQUENCY SHIFTS 74 6. SUMMARY 76
CHAPTER 4. NEW SOLUTE DESCRIPTORS FOR LINEAR FREE ENERGY RELATIONSHIPS
AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, M.H. ABRAHAM 83 1.
INTRODUCTION 83 2. 1:1 HYDROGEN-BOND DESCRIPTORS 89 3. OVERALL
HYDROGEN-BOND DESCRIPTORS 94 3.1. THE METHOD OF ABRAHAM 95 3.2. THE
METHOD OF CARR 102 3.3. OTHER HYDROGEN-BOND DESCRIPTORS 106 4.
APPLICATIONS OF HYDROGEN-BOND DESCRIPTORS TO GAS-CONDENSED PHASE
PROCESSES 109 4.1. THE GENERAL SOLVATION EQUATION; GLC DATA 109 4.2. THE
GENERAL SOLVATION EQUATION; POLYMERS 117 4.3. THE GENERAL SOLVATION
EQUATION; SOLVENTS 121 4.4. THE GENERAL SOLVATION EQUATION; ADSORBENTS
123 4.5. THE GENERAL SOLVATION EQUATION; QSARS 125 5. APPLICATIONS OF
HYDROGEN-BOND DESCRIPTORS TO PROCESSES WITHIN CONDENSED PHASES 126 5.1.
THE GENERAL SOLVATION EQUATION; PARTITION 126 5.2. THE GENERAL SOLVATION
EQUATION; HPLC 129 5.3. THE GENERAL SOLVATION EQUATION; AQUEOUS
ANESTHESIA ... 129 6. CONCLUSIONS 130 CHAPTER 5. HYDROGEN BONDING IN THE
GAS PHASE AND IN SOLUTION. NEW EXPERIMENTAL DEVELOPMENTS, J.-L.M.
ABBOUD, R. NOTARIO AND V. BOTELLA 135 1. INTRODUCTION 135 2.
EXPERIMENTAL METHODS 136 2.1. NEUTRAL SPECIES 136 2.2. CHARGED SPECIES
138 3. TREATMENT OF THE EXPERIMENTAL DATA: A GENERALIZED FORMALISM 140
3.1. TAFT S AND ABBOUD-BELLON S FORMALISMS 140 3.2. THE
ABBOUD-BELLON-TAFT-ABRAHAM APPROACH 144 3.3. HB INTERACTIONS IN THE GAS
PHASE 145 3.3.1. NEUTRAL SPECIES 145 IX 3.3.2. HB COMPLEXES INVOLVING
IONS IN THE GAS PHASE (THE LAST CHALLENGE) 150 4. CONCLUSION 179 CHAPTER
6. SOLVENT ACIDITY AND BASICITY IN POLAR MEDIA AND THEIR ROLE IN
SOLVATION, W.R. FAWCETT 183 1. INTRODUCTION 183 2. ACIDITY AND BASICITY
SCALES FOR POLAR SOLVENTS 185 3. METHOD OF DATA ANALYSIS 194 4. ANALYSIS
OF EXPERIMENTAL DATA 199 4.1. THE GIBBS ENERGY OFTRANSFEROF 1-1
ELECTROLYTES 199 4.2. STANDARD POTENTIALS OF SIMPLE ELECTRODE REACTIONS
201 4.3. SOLVENT INDUCED FREQUENCY SHIFTS FOR POLAR SOLUTES 203 5.
CONCLUSION 208 CHAPTER 7. USING THEORETICAL DESCRIPTORS IN LINEAR
SOLVATION ENERGY RELATIONSHIPS, G.R. FAMINI AND L.Y. WILSON 213 1.
INTRODUCTION 213 1.1. QSAR,LFER 213 1.2. LSER 214 1.3. THEORETICAL
DESCRIPTORS IN QSAR 216 1.4. TLSER 217 2. PROCEDURE 220 3. EXAMPLES 221
3.1. A NONSPECIFIC TOXICITY PARAMETER, KOENEMANN S INDUSTRIAL POLLUTANTS
ON POECILIA RETICULATA. MULTIPLE SOLUTES 222 3.2. SPECTRAL PEAK POSITION
FOR SOME YLIDES. MULTIPLE SOLVENTS 224 3.3. SPECTRAL PEAK POSITION FOR
SOME YLIDES. MULTIPLE SOLUTES 228 3.4. SPECTRAL PEAK POSITION FOR SOME
YLIDES. COMBINED SOLVENT-SOLUTE SETS 229 3.5. DECARBOXYLATION RATE FOR
3-CARBOXYBENZISOXAZOLES. MULTIPLE SOLVENTS AND COMBINED SOLVENT-SOLUTES
SETS .... 230 3.6. COMPARISON OF TLSER AND MOLECULAR TRANSFORM. A
MULTIPLE SOLUTE SET 237 4. CONCLUSIONS 239 CHAPTER 8. A GENERAL
INTERACTION PROPERTIES FUNCTION (GIPF): AN APPROACH TO UNDERSTANDING AND
PREDICTING MOLECULAR INTERACTIONS, J.S. MURRAY AND P. POLITZER 243 1.
INTRODUCTION 243 2. MOLECULAR QUANTITIES APPEARING IN THE GIPF 244 2.1.
GENERAL 244 2.2. THE ELECTROSTATIC POTENTIAL V(R) 245 2.2.1. DEFINITION
245 2.2.2. SPATIAL MINIMA AND SURFACE EXTREMA 246 2.2.3. PATTERNS OF
POSITIVE AND NEGATIVE V(R) 246 X 2.2.4. STATISTICALLY-BASED INTERACTION
INDICES COMPUTED FROM THE ENTIRE SURFACE ELECTROSTATIC POTENTIAL 251
2.2.4.1. N, A MEASURE OF LOCAL POLARITY 252 2 2.2.4.2. THE TOTAL
VARIANCE, O TOV A MEASURE OF THE VARIABILITY OF THE SURFACE POTENTIAL
255 2.2.4.3. V, A MEASURE OF ELECTROSTATIC BALANCE 258 2.3. THE
AVERAGE LOCAL IONIZATION ENERGY, I(R) 259 2.3.1. DEFINITION 259 2.3.2.
SURFACE I(R) OF AROMATIC SYSTEMS 259 2.3.3. CORRELATIONS WITH AQUEOUS
ACIDITIES 260 3. APPLICATIONS 261 3.1. GENERAL 261 3.2. APPLICATIONS
INVOLVING ONLY GLOBAL MOLECULAR QUANTITIES 262 3.2.1. CRITICAL CONSTANTS
AND NORMAL BOILING POINTS .. 262 3.2.2. HEATS OF VAPORIZATION 268 3.2.3.
SOLUBILITIES IN LOW DENSITY SUPERCRITICAL FLUIDS . 268 3.2.4. CRITICAL
TEMPERATURES OF MIXTURES 274 3.2.5. OCTANOL/WATER PARTITION COEFFICIENTS
276 3.2.6. OCTANOL/WATER AND ACETONITRILE/NACL- SATURATED-WATER
PARTITION COEFFICIENTS OF SOME NITROAROMATICS 278 3.3. APPLICATIONS
WHICH INCLUDE SITE-SPECIFIC QUANTITIES ... 281 3.3.1. RELATIONSHIPS FOR
GAS-PHASE ACIDITIES: GROUP V-VII HYDRIDES AND THEIR ANIONS 281 3.3.2.
CORRELATIONS WITH HYDROGEN BOND BASICITY 283 3.3.3. CORRELATIONS WITH
HYDROGEN BOND ACIDITY 284 4. DISCUSSION AND SUMMARY 284 CHAPTER 9.
ESTIMATION OF CHEMICAL REACTIVITY AND PARAMETERS AND PHYSICAL PROPERTIES
OF ORGANIC MOLECULES USING SPARC, S.H. HILAL, A. CARREIRA AND S.W.
KARIKHOFF 291 1. GENERAL INTRODUCTION 291 1.1. SPARC COMPUTATIONAL
APPROACH 292 2. CHEMICAL REACTIVITY PARAMETERS: ESTIMATION OF IONIZATION
PK A 2.1. SPARC S CHEMICAL MODELING 294 2.2. PK A COMPUTATIONAL
PROCEDURE 294 2.2.1. PK A MODELING APPROACH 295 2.2.2. ELECTROSTATIC
EFFECTS MODEIS 297 2.2.2.1. FIELD EFFECTS MODEL 297 2.2.2.2. MESOMERIC
FIELD EFFECTS 302 2.2.2.3. SIGMA INDUCTION EFFECTS MODEL 303 2.2.3.
RESONANCE EFFECTS MODEL 303 2.2.4. SOLVATION EFFECTS MODEL 304 XI 2.2.5.
INTRAMOLECULAR H-BONDING EFFECTS MODEL 305 2.2.6. STATISTICAL EFFECTS
MODEL 305 2.3. RESULTS AND DISCUSSION 306 3. ESTIMATION OF ELECTRON
AFFINITY 310 3.1. SPARC COMPUTATIONAL METHODS 310 3.2. ELECTRON AFFINITY
MODEIS 311 3.2.1. THE FIELD EFFECTS MODEL 312 3.2.2. SIGMA INDUCTION
MODEL 313 3.2.3. RESONANCE MODEL 313 3.3. RESULTS AND DISCUSSION 314 4.
PHYSICAL PROPERTIES: ESTIMATION OF GAS CHROMATOGRAPHIE RETENTION TIMES
326 4.1. SPARC PHYSICAL MODEIS 327 4.2. SPARC MOLECULAR DESCRIPTORS 327
4.2.1. AVERAGE MOLECULAR POLARIZABIHTY 328 4.2.2. MOLECULAR VOLUME 328
4.3. SOLUTE/SOLVENT INTERACTIONS 330 4.3.1. DISPERSION INTERACTIONS 330
4.4. ACTIVITY COEFFICIENT MODEL 331 4.5. VAPOR PRESSURE MODEL 332 4.6.
HENRY S CONSTANT 332 4.7. CALCULATION OF KOV ATS INDICES 334 4.8.
UNIFIED RETENTION INDEX 334 5. SUMMARY 337 APPENDIX I 338 APPENDIX II
343 APPENDIX III 348 INDEX 355
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| id | DE-604.BV010338495 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:50:47Z |
| institution | BVB |
| isbn | 044482054X |
| language | English |
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| physical | XI, 368 S. Ill., graph. Darst. |
| publishDate | 1994 |
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| publisher | Elsevier |
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| series | Theoretical and computational chemistry |
| series2 | Theoretical and computational chemistry |
| spelling | Quantitative treatments of solute solvent interactions ed. by P. Politzer ... Amsterdam u.a. Elsevier 1994 XI, 368 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Theoretical and computational chemistry 1 Solucoes (fisico-quimica) larpcal Solvation Lösungsmittel (DE-588)4036160-3 gnd rswk-swf Lösungsmitteleffekt (DE-588)4168032-7 gnd rswk-swf Gelöster Stoff (DE-588)4156462-5 gnd rswk-swf Mathematisches Modell (DE-588)4114528-8 gnd rswk-swf Lösungsmitteleffekt (DE-588)4168032-7 s Mathematisches Modell (DE-588)4114528-8 s DE-604 Lösungsmittel (DE-588)4036160-3 s Gelöster Stoff (DE-588)4156462-5 s Politzer, Peter Sonstige oth Theoretical and computational chemistry 1 (DE-604)BV010338492 1 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006881129&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Quantitative treatments of solute solvent interactions Theoretical and computational chemistry Solucoes (fisico-quimica) larpcal Solvation Lösungsmittel (DE-588)4036160-3 gnd Lösungsmitteleffekt (DE-588)4168032-7 gnd Gelöster Stoff (DE-588)4156462-5 gnd Mathematisches Modell (DE-588)4114528-8 gnd |
| subject_GND | (DE-588)4036160-3 (DE-588)4168032-7 (DE-588)4156462-5 (DE-588)4114528-8 |
| title | Quantitative treatments of solute solvent interactions |
| title_auth | Quantitative treatments of solute solvent interactions |
| title_exact_search | Quantitative treatments of solute solvent interactions |
| title_full | Quantitative treatments of solute solvent interactions ed. by P. Politzer ... |
| title_fullStr | Quantitative treatments of solute solvent interactions ed. by P. Politzer ... |
| title_full_unstemmed | Quantitative treatments of solute solvent interactions ed. by P. Politzer ... |
| title_short | Quantitative treatments of solute solvent interactions |
| title_sort | quantitative treatments of solute solvent interactions |
| topic | Solucoes (fisico-quimica) larpcal Solvation Lösungsmittel (DE-588)4036160-3 gnd Lösungsmitteleffekt (DE-588)4168032-7 gnd Gelöster Stoff (DE-588)4156462-5 gnd Mathematisches Modell (DE-588)4114528-8 gnd |
| topic_facet | Solucoes (fisico-quimica) Solvation Lösungsmittel Lösungsmitteleffekt Gelöster Stoff Mathematisches Modell |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006881129&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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