rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Computational quantum chemistry
    sub title: insights into polymerization reactions
  name:
    name part: Soroush, Masoud
    role:
      role term: editor.
  name:
    name part: ScienceDirect (Online service)
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: ne
    date issued: 2018
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource
  abstract: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications.
  table of contents: Front Cover; Computational Quantum Chemistry; Copyright Page; Contents; List of Contributors; Preface; 1 Polymers, Polymerization Reactions, and Computational Quantum Chemistry; 1.1 Polymers; 1.2 Polymerization and Polymer Properties; 1.3 Polymer Characterization; 1.4 Limitations of Experiment-Based Approaches to Understand Polymerization Reactions; 1.5 Computational Quantum Chemistry; 1.5.1 Solvent Effects; 1.6 Conclusion; Acknowledgment; References; 2 A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions; 2.1 Introduction
  table of contents: 2.2 Multiple Reaction Pathways2.3 Density Functional Theory (DFT) Protocol and Transition State Theory (TST); 2.4 Rate Parameters in Gas Phase; 2.4.1 Homopolymerization of Ethylene; 2.4.2 Relative Hydrogen-Abstraction Parameter; 2.4.2.1 Ethane; 2.4.2.2 2-Butanone; 2.4.2.3 Propylene; 2.4.3 Monomer Reactivity Ratio; 2.4.3.1 Methyl methacrylate; 2.4.3.2 Vinyl acetate; 2.4.3.3 1-Butene; 2.5 Rate Parameters in Condensed Phase; 2.5.1 Choice of Model System; 2.5.2 Multiple Reaction Pathways; 2.5.3 Modeling Rate Parameters in Condensed Phase; 2.5.4 Results and Discussion
  table of contents: 3.2.11 Solvent Effect on Reaction Kinetics3.3 Computational Methodology; 3.3.1 Density Functional Theory; 3.3.2 Transition State Theory; 3.3.3 Copolymerization Models; 3.3.3.1 Terminal model; 3.3.3.2 Penultimate unit effect model; 3.3.3.3 Terpolymerization models; 3.3.4 Structural Optimization; 3.4 Estimating Reaction Rate Coefficients in Free-Radical Polymerization; 3.4.1 Homopolymerization and Radical Propagation; 3.4.2 Copolymerization; 3.4.3 Intramolecular and Intermolecular Secondary Reactions; 3.4.4 Exploring the Limits; 3.4.4.1 Functional copolymers and solvent effect
  table of contents: 3.4.4.2 Conformation effects on propagation kinetics3.5 Conclusion; References; 4 Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates; 4.1 Introduction; 4.2 Flory and Mayo Self-Initiation Mechanisms; 4.3 Alkyl Acrylate Thermal Self-Initiation; 4.3.1 Prior Experimental Knowledge; 4.3.2 Knowledge Gained Using Quantum Chemical Calculations; 4.3.2.1 Mayo mechanism; 4.3.2.1.1 Diels-Alder reaction; 4.3.2.2 Flory mechanism; 4.3.2.2.1 [2+2] Thermal cycloaddition reaction; 4.3.2.2.2 Triplet diradical formation; 4.3.2.2.3 Monoradical formation; 4.3.3 Alkyl Acrylate Summary
  note: edited by Masoud Soroush.
  note: Includes bibliographical references and index.
  subject:
    topic: Quantum chemistry
    topic: Data processing
  subject:
    topic: Gaussian basis sets (Quantum mechanics)
  subject:
    topic: Chimie quantique
    topic: Informatique
  subject:
    topic: Ensembles de bases de Gauss (Mécanique quantique)
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Physical & Theoretical
  subject:
    topic: Gaussian basis sets (Quantum mechanics)
  subject:
    topic: Quantum chemistry
    topic: Data processing
  classification: QD462.6.D38
  classification: 541.2/8/0285
  related item:
    identifier: (OCoLC)1028228866
  identifier: 9780128159842
  identifier: 0128159847
  identifier: 9780128159835
  identifier: 0128159839
  identifier: 9780128159842 Ingram Content Group
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: N$T
    record creation date: 181023
    record change date: 20260327154027.6
    record identifier: in00005763980
    language of cataloging:
      language term: eng