Macromolecules, volume 46, issue 1, pages 83-95
Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study
1
Department of Chemistry, Texas A&M University, 3255 TAMU, College Station, Texas 77843,
United States
|
Publication type: Journal Article
Publication date: 2012-12-12
Journal:
Macromolecules
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.5
ISSN: 00249297, 15205835
Materials Chemistry
Organic Chemistry
Inorganic Chemistry
Polymers and Plastics
Abstract
The copolymerization reactions of carbon dioxide and epoxides to give polycarbonates were examined by density functional theory (DFT), and chemically accurate thermochemical data (benchmarked to experimental values) were obtained via composite ab initio methods. All of the examples studied, i.e., formation of poly(ethylene carbonate), poly(propylene carbonate), poly(chloropropylene carbonate), poly(styrene carbonate), poly(cyclohexene carbonate), and poly(indene carbonate), exhibited enthalpies of polymerization of 21–23 kcal/mol, with the exception of poly(cyclopentene carbonate) (15.8 kcal/mol) which suffers both ring strain and intramolecular steric repulsion caused by the cyclopentane ring fused to the polymer chain. The metal-free carbonate backbiting reaction by a free anionic polycarbonate strand is inhibited by bulky groups at the methine carbon but is accelerated by resonance stabilization of the pentavalent transition state in the case involving poly(styrene carbonate). Nucleophilic attack at th...
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Citations by publishers
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1 publication, 1.39%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Darensbourg D. J., Yeung A. D. Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study // Macromolecules. 2012. Vol. 46. No. 1. pp. 83-95.
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Darensbourg D. J., Yeung A. D. Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study // Macromolecules. 2012. Vol. 46. No. 1. pp. 83-95.
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TY - JOUR
DO - 10.1021/ma3021823
UR - https://doi.org/10.1021/ma3021823
TI - Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study
T2 - Macromolecules
AU - Darensbourg, Donald J.
AU - Yeung, A D
PY - 2012
DA - 2012/12/12 00:00:00
PB - American Chemical Society (ACS)
SP - 83-95
IS - 1
VL - 46
SN - 0024-9297
SN - 1520-5835
ER -
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@article{2012_Darensbourg,
author = {Donald J. Darensbourg and A D Yeung},
title = {Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study},
journal = {Macromolecules},
year = {2012},
volume = {46},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/ma3021823},
number = {1},
pages = {83--95},
doi = {10.1021/ma3021823}
}
Cite this
MLA
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Darensbourg, Donald J., and A D Yeung. “Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study.” Macromolecules, vol. 46, no. 1, Dec. 2012, pp. 83-95. https://doi.org/10.1021/ma3021823.