| Description |
1 online resource (xiii, 467 pages) : illustrations |
| Series |
Chemistry research and applications |
|
Chemistry research and applications series.
|
| Contents |
ADVANCES IN CHEMICAL MODELING; ADVANCES IN CHEMICAL MODELING; CONTENTS; PREFACEMODELING NATURE AND LIFE THROUGH CHEMISTRY; LEVELS OF A UNIFIED THEORY OF CHEMICAL INTERACTION; ABSTRACT; 1. INTRODUCTION; 2. CHEMICAL ENTANGLEMENT; 3. BIOACTIVITY ENTANGLEMENT; CONCLUSION; REFERENCE; CHEMICAL REACTIVITY AND ELECTROMAGNETIC FIELD; ABSTRACT; 1. INTRODUCTION; 2. CHEMICAL COUNTERPART OF ELECTROMAGNETIC FIELD; 3. CHEMICAL REACTIVITY FIELD EQUATION; CONCLUSION; REFERENCES; SINGLE-ELECTRON STATE FILLING ORDER ACROSS THE ELEMENTS; ABSTRACT; 1. INTRODUCTION; 2. REFINING THE STATE FILLING PARAMETER |
|
3. PATTERNS IN IONIZATION POTENTIALS4. VARIANT QUANTUM MECHANICS; 5. EXPANDED SPECIAL RELATIVITY THEORY; CONCLUSION; REFERENCES; VISUALIZING ELECTRON POPULATIONS IN ATOMS; ABSTRACT; 1. INTRODUCTION; 2. HYDROGEN REVISITED; 3. FROM HYDROGEN TO POSITRONIUM; 4. FROM POSITRONIUM TO A SAME-CHARGE SYSTEM; 6. ATOMIC ELECTRON CLUSTERS; 7. NOMINAL ELECTRON CONFIGURATIONS; 8. EXCEPTIONAL ELECTRON CONFIGURATIONS; 9. DISCUSSION; REFERENCES; EXPLORING THE COMPARATIVE EFFICACY OF LOCALIZATION ALGORITHM OF SINANOĞLUIN COMPUTING BONDING AND HYBRIDIZATION IN ELECTRON DEFICIENT MOLECULES; ABSTRACT |
|
1. INTRODUCTION2.1. Localization Algorithm; 2.2. Sinanoğlu's Localization Algorithm; 2.3. Method of Computation; 2.4 Computation of Hybridization; 3. RESULTS AND DISCUSSION; 3.1. Diborane (B2H6); 3.2. Tetraborane (B4H10); 3.3. Pentaborane (B5H9); CONCLUSION; REFERENCES; MOLECULAR AND ELECTRONIC STRUCTURE OF 4,4'-DIAMINODIPHENYLMETHANE: VIBRATIONAL, NMR AND DFT STUDY; ABSTRACT; INTRODUCTION; EXPERIMENTAL; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSIONS; CONCLUSIONS; REFERENCES; ACIDITIES OF THE METAL AQUA IONS. A DFT STUDY; ABSTRACT; 1. INTRODUCTION; 2. RESULTS AND DISCUSSIONS; 3. COMPUTATIONS |
|
CONCLUSIONACKNOWLEDGMENT; REFERENCES; BIPHENYLS, BOND PATHS AND REPULSIONS: DO THE ORTHO AND ORTHO' SUBSTITUENTS IN BIPHENYLS REPEL OR ATTRACT (BIND TO) EACH OTHER?; ABSTRACT; 1. INTRODUCTION; 2. METHODS; 3. RESULTS; 4. DISCUSSIONS; CONCLUSIONS; ACKNOWLEDGMENT; APPENDIX; REFERENCES; EFFECT OF THE DYNAMICS OF SOLVENT MOLECULES ON THE ENTROPY CHANGE IN THE FORMATION OF CALIX[6]ARENE -- PHENOL HOST-GUEST COMPLEXES. AN ACCOUNT ON THEIR PHYSICO-CHEMICAL FEATURES; ABSTRACT; INTRODUCTION; METHODS; RESULTS AND DISCUSSION; Summary of Experimental Observation |
|
The Equilibrium Conformation of the calix[6]arene Host MoleculeAb Initio Charge density of the Guest Molecules; Stable Conformations of the Host-Guest Complex; Interaction Energy between the Host and Guest Molecules; Interaction of the Parent Calixarene and the Complex towards the Water Solvent Molecules; Consequences on the Dynamics of Water Molecules at Room Temperature; Calculation of Gibbs Free Energy and Separated Vibration and Rotation Term of Entropy; CONCLUSION; ACKNOWLEDGMENT; REFERENCES |
| Bibliography |
Includes bibliographical references and index |
| Notes |
Print version record |
| Subject |
Chemical models.
|
|
SCIENCE -- Chemistry -- General.
|
|
Chemical models
|
| Form |
Electronic book
|
| Author |
Putz, Mihai V
|
| ISBN |
9781620818763 |
|
1620818760 |
|
