Advances in chemical modeling /

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Putz, Mihai V.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: New York : Nova Science Publishers, ©2011.
Colección:Chemistry research and applications series.
Temas:
Chemical models.
Modèles chimiques.
SCIENCE > Chemistry > General.
Chemical models
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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.

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