Computational quantum chemistry : insights into polymerization reactions / edited by Masoud Soroush.
| Call Number | 541.2/8/0285 |
| Title | Computational quantum chemistry : insights into polymerization reactions / edited by Masoud Soroush. |
| Physical Description | 1 online resource |
| 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 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 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 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 |
| Summary | 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. |
| Added Author | Soroush, Masoud, editor. |
| Subject | Quantum chemistry Data processing. GAUSSIAN BASIS SETS (QUANTUM MECHANICS) Chimie quantique Informatique. Ensembles de bases de Gauss (M�ecanique quantique) SCIENCE Chemistry Physical & Theoretical. Gaussian basis sets (Quantum mechanics) Quantum chemistry Data processing. Electronic books. Electronic books. |
| Multimedia |
Total Ratings:
0
05953cam a2200613 i 4500
001
vtls001596320
003
VRT
005
20220902124800.0
006
m o d
007
cr cnu---unuuu
008
220902s2018 ne ob 001 0 eng d
015
$a GBB8H2378 $2 bnb
016
7
$a 019055622 $2 Uk
019
$a 1057852861 $a 1059302970
020
$a 9780128159842 $q (electronic bk.)
020
$a 0128159847 $q (electronic bk.)
020
$a 9780128159835 $q (electronic bk.)
020
$a 0128159839 $q (electronic bk.)
035
$a (OCoLC)1057550168 $z (OCoLC)1057852861 $z (OCoLC)1059302970
035
$a (OCoLC)on1057550168
039
9
$y 202209021248 $z santha
040
$a N$T $b eng $e rda $e pn $c N$T $d N$T $d YDX $d EBLCP $d UKMGB $d NRC $d OCLCF $d OPELS $d VLB $d UKAHL $d OCLCQ $d S2H $d OCLCO $d OCLCQ $d OCLCO $d K6U
050
4
$a QD462.6.D38
066
$c (S
072
7
$a SCI $x 013050 $2 bisacsh
082
0
4
$a 541.2/8/0285 $2 23
245
0
0
$a Computational quantum chemistry : $b insights into polymerization reactions / $c edited by Masoud Soroush.
264
1
$a Amsterdam, Netherlands : $b Elsevier, $c 2018.
264
4
$c �2018
300
$a 1 online resource
336
$a text $b txt $2 rdacontent
337
$a computer $b c $2 rdamedia
338
$a online resource $b cr $2 rdacarrier
504
$a Includes bibliographical references and index.
505
0
$a 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
505
8
$a 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
505
8
$a 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
505
8
$a 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
520
$a 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.
588
0
$a Online resource; title from PDF title page (EBSCO, viewed October 24, 2018)
650
0
$a Quantum chemistry $x Data processing.
650
0
$a GAUSSIAN BASIS SETS (QUANTUM MECHANICS)
650
6
$a Chimie quantique $0 (CaQQLa)201-0045730 $x Informatique. $0 (CaQQLa)201-0380011
650
6
$a Ensembles de bases de Gauss (M�ecanique quantique) $0 (CaQQLa)201-0128115
650
7
$a SCIENCE $x Chemistry $x Physical & Theoretical. $2 bisacsh
650
7
$a Gaussian basis sets (Quantum mechanics) $2 fast $0 (OCoLC)fst00939015
650
7
$a Quantum chemistry $x Data processing. $2 fast $0 (OCoLC)fst01085088
655
0
$a Electronic books.
655
4
$a Electronic books.
700
1
$a Soroush, Masoud, $e editor.
776
0
8
$i Print version: $z 0128159839 $z 9780128159835 $w (OCoLC)1028228866
856
4
0
$3 ScienceDirect $u https://www.sciencedirect.com/science/book/9780128159835
880
8
$6 505-00/(S $a 2.5.5 Scaling Entropy Estimates2.6 Conclusion; References; Further Reading; 3 Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory; 3.1 Introduction; 3.1.1 Experimental Advances; 3.1.2 Computational Chemistry; 3.2 Free-Radical Polymerization; 3.2.1 Fundamental Reaction Scheme; 3.2.2 Challenges in FRP; 3.2.3 Copolymerization; 3.2.4 Secondary Reactions; 3.2.5 Hydrogen Transfer and Backbiting; 3.2.6 Branching Propagation; 3.2.7 β-Scission; 3.2.8 Termination of Mid-Chain Radicals; 3.2.9 Other Secondary Reactions; 3.2.10 Functional Monomers
999
$a VIRTUA
No Reviews to Display
| Summary | 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. |
| 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 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 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 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 |
| Subject | Quantum chemistry Data processing. GAUSSIAN BASIS SETS (QUANTUM MECHANICS) Chimie quantique Informatique. Ensembles de bases de Gauss (M�ecanique quantique) SCIENCE Chemistry Physical & Theoretical. Gaussian basis sets (Quantum mechanics) Quantum chemistry Data processing. Electronic books. Electronic books. |
| Multimedia |