Conformational analysis of polymers : methods and techniques for structure-property relationships and molecular design / / Yuji Sasanuma

• Autore: Sasanuma Yuji
• Pubblicazione: Hoboken, New Jersey : , : John Wiley & Sons, Inc., , [2023]; ©2023
• Descrizione fisica: 1 online resource (499 pages)
• Disciplina: 668.9
• Soggetto topico: Polymers
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Cover -- Title Page -- Copyright -- Contents -- Preface -- Acknowledgments -- About the Author -- Acronyms -- Part I Fundamentals of Polymer Physical Chemistry -- Chapter 1 Stereochemistry of Polymers -- 1.1 Configuration -- 1.2 Connection Type of Monomeric Units -- 1.3 Nitrogen Inversion -- 1.4 Conformation -- 1.5 Secondary Structure -- 1.6 Double Helix -- Chapter 2 Models for Polymeric Chains -- 2.1 Spatial Configuration of Polymeric Chain -- 2.2 Freely Jointed Chain -- 2.3 Freely Rotating Chain -- 2.4 Simple Chain with Rotational Barrier -- 2.5 Gaussian Chain -- Chapter 3 Lattice Model -- 3.1 Lattice Model of Small Molecules -- 3.2 Flory-Huggins Theory -- 3.2.1 Entropy of Polymeric Chain -- 3.2.2 Enthalpy of Mixing -- 3.2.3 Chemical Potential -- 3.2.4 Excluded‐Volume Effect I -- 3.2.5 Excluded‐Volume Effect II -- 3.2.6 Phase Equilibrium -- 3.3 Intrinsic Viscosity -- 3.3.1 Stockmayer-Fixman Plot -- Exercise -- Chapter 4 Rubber Elasticity -- 4.1 Thermodynamics of Rubber Elasticity -- 4.2 Adiabatic Stretching: Gough-Joule Effect -- 4.3 Phenomenological Theory: Affine Model -- 4.4 Temperature Dependence of Chain Dimension in Rubber -- Part II Quantum Chemistry -- Chapter 5 Ab Initio Molecular Orbital Theory -- 5.1 Schrödinger Equation -- 5.2 Wave Function -- 5.3 Basis Set -- 5.4 Hartree-Fock Method -- 5.5 Roothaan-Hall Equation -- 5.6 Electron Correlation -- Chapter 6 Density Functional Theory -- 6.1 Exchange and Correlation Functionals -- 6.2 Dispersion‐force Correction -- Chapter 7 Solvent Effect -- Chapter 8 Statistical Thermodynamics for Quantum Chemistry -- 8.1 Translational Motion -- 8.2 Rotational Motion -- 8.3 Vibrational Motion -- 8.4 Electronic Excitation -- 8.5 Thermochemistry -- Chapter 9 NMR Parameters -- 9.1 Chemical Shift -- 9.1.1 Example: Determination of Reaction Process from NMR Chemical Shifts. ; 9.2 Indirect Spin-Spin Coupling Constant -- 9.2.1 Example 1: Calculation of Vicinal Coupling Constants of Cyclic Compound -- 9.2.2 Example 2: Derivation of Karplus Equation and Its Application -- Chapter 10 Periodic Quantum Chemistry -- 10.1 Direct Lattice and Reciprocal Lattice -- 10.2 Bloch Function -- 10.3 One‐electron Crystal Orbital -- 10.4 Structural Optimization -- 10.5 Crystal Elasticity -- 10.6 Vibrational Calculation -- 10.7 Thermal Chemistry -- 10.8 Cohesive (Interchain Interaction) Energy -- Part III Statistical Mechanics of Chain Molecules: Rotational Isomeric State Scheme -- Chapter 11 Conventional RIS Scheme -- 11.1 Chain Dimension -- Chapter 12 Refined RIS Scheme -- 12.1 RIS Scheme Including Middle‐range Intramolecular Interactions -- Chapter 13 Inversional-Rotational Isomeric State (IRIS) Scheme -- 13.1 Pseudoasymmetry for Polyamines -- 13.2 Inversional-Rotational Isomerization -- 13.3 Statistical Weight Matrices of Meso and Racemo di‐MEDA -- 13.4 Statistical Weight Matrices of PEI -- 13.5 Diad Probability and Bond Conformation -- 13.6 Characteristic Ratio -- 13.7 Orientational Correlation Between Bonds -- 13.8 Solubility of Polyamines -- Chapter 14 RIS Scheme Combined with Stochastic Process -- 14.1 Polymeric Chains with Internally Rotatable Side Chains -- Part IV Experimental Methods -- Chapter 15 Nuclear Magnetic Resonance (NMR) -- 15.1 Conformational Analysis of Isotactic Poly(propylene oxide) -- 15.1.1 1H NMR Vicinal Coupling Constant -- 15.1.2 Ab initio MO Calculation -- 15.1.3 RIS Analysis of Bond Conformations -- 15.1.4 Configuration‐dependent Properties -- 15.2 Carbon‐13 NMR Chemical Shifts of Dimeric Propylene Oxides -- 15.2.1 Theoretical Basis -- 15.2.2 13C NMR Spectra and Assignment -- 15.2.3 Calculation of Chemical Shift by RIS Scheme -- 15.3 Model Compound of Poly(ethylene terephthalate) -- Chapter 16 Scattering Methods. ; 16.1 Static Light Scattering (SLS) -- 16.1.1 Instrumentation and Sample Preparation for SLS -- 16.1.2 Application of SLS: Chain Dimensions of Polysilanes in the Θ State -- 16.2 Dynamic Light Scattering (DLS) -- 16.2.1 Application of DLS: Size Distribution of Polystyrene Latex Particles -- 16.2.2 Application of SLS and DLS to Poly(N‐methylethylene imine) Solutions -- 16.3 Small‐angle Neutron Scattering (SANS) -- 16.3.1 Application of SANS to Amorphous PET -- Part V Applications: Conformational Analysis and Elucidation of Structure-Property Relationships of Polymers -- Chapter 17 Polyethers -- 17.1 Poly(methylene oxide) (PMO) -- 17.2 Poly(ethylene oxide) (PEO) -- 17.3 Poly(propylene oxide) (PPO) -- 17.4 Poly(trimethylene oxide) (PTrMO) -- 17.5 Poly(tetramethylene oxide) (PTetMO) -- Chapter 18 Polyamines -- 18.1 Poly(ethylene imine) (PEI) -- 18.2 Poly(N‐methylethylene imine) (PMEI) -- 18.3 Poly(trimethylene imine) (PTMI) and Poly(N‐methyltrimethylene imine) (PMTMI) -- Chapter 19 Polyphosphines -- 19.1 Possibility of Phosphorus Inversion -- 19.2 Intramolecular Interactions Related to Phosphorus -- 19.3 RIS Calculation -- 19.4 Functions and Stability -- Chapter 20 Polysulfides -- 20.1 Poly(methylene sulfide) (PMS) -- 20.1.1 Crystal Structure of PMS -- 20.2 Poly(ethylene sulfide) (PES) -- 20.3 Poly(propylene sulfide) (PPS) -- 20.4 Poly(trimethylene sulfide) (PTrMS) -- Chapter 21 Polyselenides -- 21.1 Poly(methylene selenide) (PMSe) -- 21.1.1 Crystal Structure of PMSe -- 21.2 Poly(ethylene selenide) (PESe) -- 21.3 Poly(trimethylene selenide) (PTrMSe) -- 21.4 Summary -- Chapter 22 Alternating Copolymers Including Ethylene‐imine, Ethylene‐oxide, and Ethylene‐sulfide Units -- 22.1 Synthesis of P(EI‐ES) -- Chapter 23 Aromatic Polyester (PET, PTT, and PBT) -- 23.1 Correction for MP2 Energy of π-π Interaction -- 23.2 Dipole Moment and Molar Kerr Constant. ; 23.3 Configurational Properties -- 23.4 Crystal Structure -- Chapter 24 Aliphatic Polyesters -- 24.1 Poly(glycolic acid) (PGA) and Poly(2‐hydroxybutyrate) (P2HB) -- 24.1.1 MO Calculation and NMR Experiment -- 24.1.2 RIS Calculation -- 24.1.3 Periodic DFT Calculation on PGA Crystal -- 24.2 Poly(lactic acid) (Poly(lactide), PLA) -- 24.2.1 MO Calculation and NMR Experiment -- 24.2.2 RIS Calculation -- 24.3 Poly((R)‐3‐hydroxybutyrate) (P3HB) -- 24.3.1 NMR Experiment -- 24.3.2 MO Calculation -- 24.3.3 RIS Calculation and Comparison with Experiment -- 24.3.4 Crystal Structure -- 24.4 Poly(ϵ‐caprolactone) (PCL) -- 24.4.1 MO Calculation -- 24.4.2 NMR Experiment -- 24.4.3 RIS Calculation -- 24.4.4 Crystal Structure -- 24.4.5 Crystal Elasticity -- 24.5 Poly(ethylene succinate) (PES) and Poly(butylene succinate) (PBS) -- 24.5.1 NMR Experiment -- 24.5.2 MO Calculation -- 24.5.3 RIS Calculation -- 24.5.4 Crystal Structure -- 24.6 Biodegradability of Polyesters -- Chapter 25 Polycarbonates -- 25.1 Poly(ethylene carbonate) (PEC) and Poly(propylene carbonate) (PPC) -- 25.1.1 NMR Experiment -- 25.1.2 MO Calculation -- 25.1.3 RIS Calculation -- 25.2 Poly(cyclohexene carbonate) (PCHC) -- 25.2.1 MO Calculation -- 25.2.2 NMR Experiment -- 25.2.3 RIS Calculation -- 25.2.4 Coherence Number -- Chapter 26 Nylon 4 -- 26.1 MO Calculation -- 26.2 NMR Experiment -- Chapter 27 Aromatic Polyester, Polythionoester, Polythioester, Polydithioester, Polyamide, and Polythioamide -- 27.1 MO Calculation -- 27.2 Bond Conformation -- 27.3 RIS Calculation, Thermal Properties, and Solubility -- Chapter 28 Polysilanes -- 28.1 Molecular Dynamics -- 28.1.1 General Procedures -- 28.1.2 PDBS and PDHS -- 28.1.3 PMPrS -- 28.2 RIS Calculation -- 28.3 Physical Properties -- Chapter 29 Polyethylene (PE) -- A FORTRAN Computer Program for Refined RIS Calculations on Polyethylene -- B Answers of Problems. ; Bibliography -- Index -- EULA.
• Titolo autorizzato: Conformational Analysis of Polymers
• ISBN: 1-119-71665-9; 1-119-71659-4
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910684599003321
• Lo trovi qui: Univ. Federico II