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Thiol‐Ene Polymerization of Natural Monomers: A DFT Study

Hamissou Mohaman, Dilan Tunçer (UGent) and Isa Degirmenci (UGent)
(2022) MACROMOLECULAR THEORY AND SIMULATIONS. 31(3).
Author
Organization
Abstract
This study investigates the thiol-ene reaction mechanism of natural monomers using quantum chemical tools. The structure-reactivity relationship for these monomers is elaborated by the aid of radical stabilization energies (RSEs), intermolecular interactions, the curve-crossing model, Hammond Postulate, and Evans-Polanyi relationships. Geometry optimizations, frequency, and energy calculations are performed at the M06-2X/6-31++G(d,p) level of theory. A crucial parameter for thiol-ene polymerization, which is the ratio of the propagation reaction (k(p)) and the chain transfer reaction (k(ct)) rate constants (k(p)/k(ct)), is calculated in order to elucidate the thiol-ene reaction mechanism. In light of these energetic and kinetic calculations, it is suggested that linalool, d-limonene, terpinolene, and gamma-terpinene are considered natural monomer candidates for thiol-ene polymerization due to their almost equal magnitude of the rate constants (k(p)/k(ct)approximate to 1). The thiol-ene polymerization potential of some specific unsaturated fatty acids is another prominent finding in this study.
Keywords
density functional theory, M06-2X, natural monomers, thiol-ene, polymerization, CIS-TRANS ISOMERIZATION, FREE-RADICAL POLYMERIZATION, CARBON-CENTERED, RADICALS, FATTY-ACID RESIDUES, CLICK CHEMISTRY, CHAIN TRANSFER, D-LIMONENE, KINETICS, MECHANISM, PHOTOPOLYMERIZATION

Citation

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MLA
Mohaman, Hamissou, et al. “Thiol‐Ene Polymerization of Natural Monomers: A DFT Study.” MACROMOLECULAR THEORY AND SIMULATIONS, vol. 31, no. 3, 2022, doi:10.1002/mats.202100073.
APA
Mohaman, H., Tunçer, D., & Degirmenci, I. (2022). Thiol‐Ene Polymerization of Natural Monomers: A DFT Study. MACROMOLECULAR THEORY AND SIMULATIONS, 31(3). https://doi.org/10.1002/mats.202100073
Chicago author-date
Mohaman, Hamissou, Dilan Tunçer, and Isa Degirmenci. 2022. “Thiol‐Ene Polymerization of Natural Monomers: A DFT Study.” MACROMOLECULAR THEORY AND SIMULATIONS 31 (3). https://doi.org/10.1002/mats.202100073.
Chicago author-date (all authors)
Mohaman, Hamissou, Dilan Tunçer, and Isa Degirmenci. 2022. “Thiol‐Ene Polymerization of Natural Monomers: A DFT Study.” MACROMOLECULAR THEORY AND SIMULATIONS 31 (3). doi:10.1002/mats.202100073.
Vancouver
1.
Mohaman H, Tunçer D, Degirmenci I. Thiol‐Ene Polymerization of Natural Monomers: A DFT Study. MACROMOLECULAR THEORY AND SIMULATIONS. 2022;31(3).
IEEE
[1]
H. Mohaman, D. Tunçer, and I. Degirmenci, “Thiol‐Ene Polymerization of Natural Monomers: A DFT Study,” MACROMOLECULAR THEORY AND SIMULATIONS, vol. 31, no. 3, 2022.
@article{01JRF7JAV432BV9B53PTPWPMJJ,
  abstract     = {{This study investigates the thiol-ene reaction mechanism of natural monomers using quantum chemical tools. The structure-reactivity relationship for these monomers is elaborated by the aid of radical stabilization energies (RSEs), intermolecular interactions, the curve-crossing model, Hammond Postulate, and Evans-Polanyi relationships. Geometry optimizations, frequency, and energy calculations are performed at the M06-2X/6-31++G(d,p) level of theory. A crucial parameter for thiol-ene polymerization, which is the ratio of the propagation reaction (k(p)) and the chain transfer reaction (k(ct)) rate constants (k(p)/k(ct)), is calculated in order to elucidate the thiol-ene reaction mechanism. In light of these energetic and kinetic calculations, it is suggested that linalool, d-limonene, terpinolene, and gamma-terpinene are considered natural monomer candidates for thiol-ene polymerization due to their almost equal magnitude of the rate constants (k(p)/k(ct)approximate to 1). The thiol-ene polymerization potential of some specific unsaturated fatty acids is another prominent finding in this study.}},
  articleno    = {{2100073}},
  author       = {{Mohaman, Hamissou and Tunçer, Dilan and Degirmenci, Isa}},
  issn         = {{1022-1344}},
  journal      = {{MACROMOLECULAR THEORY AND SIMULATIONS}},
  keywords     = {{density functional theory,M06-2X,natural monomers,thiol-ene,polymerization,CIS-TRANS ISOMERIZATION,FREE-RADICAL POLYMERIZATION,CARBON-CENTERED,RADICALS,FATTY-ACID RESIDUES,CLICK CHEMISTRY,CHAIN TRANSFER,D-LIMONENE,KINETICS,MECHANISM,PHOTOPOLYMERIZATION}},
  language     = {{eng}},
  number       = {{3}},
  pages        = {{10}},
  title        = {{Thiol‐Ene Polymerization of Natural Monomers: A DFT Study}},
  url          = {{http://doi.org/10.1002/mats.202100073}},
  volume       = {{31}},
  year         = {{2022}},
}
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