Proposed Mechanism for the High-Yield Polymerization of Oxyethyl Propiolates with Rh Complex Catalyst Using the Density Functional Theory Method

Yoshida, Yoshiaki; Mawatari, Yasuteru; Tabata, Masayoshi

doi:10.3390/polym11010093

Cited by 6 publications

(4 citation statements)

References 47 publications

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“…The DFT methods [ 61 , 62 ] have been established based on following approaches: Schrodinger model [ 63 , 64 ], Hartree-Fock model [ 65 , 66 ], Thomas-Fermi model [ 63 ], Hohenberg theorem [ 63 , 67 , 68 ] and traditional Kohn-Sham Theory [ 63 , 67 , 69 ]. To verify the accuracy of results, other methods such as Linear-Muffin-Tin-Orbital (LMTO) [ 70 ] method, Korringa-Kohn-Rostocker (KKR) methods [ 71 ] and General gradient approximation method (GGA) [ 72 ] has been reported.…”

Section: Methods Of Calculationmentioning

confidence: 99%

DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers

et al. 2020

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Conjugated polymers are promising materials for various cutting-edge technologies, especially for organic conducting materials and in the energy field. In this work, we have synthesized a new conjugated polymer and investigated the effect of distance between bond layers, side-chain functional groups (H, Br, OH, OCH3 and OC2H5) on structural characteristics, phase transition temperature (T), and electrical structure of C13H8OS using Density Functional Theory (DFT). The structural characteristics were determined by the shape, network constant (a, b and c), bond length (C–C, C–H, C–O, C–S, C–Br and O–H), phase transition temperatures, and the total energy (Etot) on a base cell. Our finding shows that the increase of layer thickness (h) of C13H8OS–H has a negligible effect on the transition temperature, while the energy bandgap (Eg) increases from 1.646 eV to 1.675 eV. The calculation of bond length with different side chain groups was carried out for which C13H8OS–H has C–H = 1.09 Å; C13H8OS–Br has C–Br = 1.93 Å; C13H8OS–OH has C–O = 1.36 Å, O–H = 0.78 Å; C13H8OS–OCH3 has C–O = 1.44 Å, O–H =1.10 Å; C13H8OS–OC2H5 has C–O = 1.45 Å, C–C = 1.51Å, C–H = 1.10 Å. The transition temperature (T) for C13H8OS–H was 500 K < T < 562 K; C13H8OS–Br was 442 K < T < 512 K; C13H8OS–OH was 487 K < T < 543 K; C13H8OS–OCH3 was 492 K < T < 558 K; and C13H8OS–OC2H5 was 492 K < T < 572 K. The energy bandgap (Eg) of Br is of Eg = 1.621 eV, the doping of side chain groups H, OH, OCH3, and OC2H5, leads to an increase of Eg from 1.621 eV to 1.646, 1.697, 1.920, and 2.04 eV, respectively.

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Section: Methods Of Calculationmentioning

confidence: 99%

DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers

et al. 2020

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“…To study the structural features and the bandgap of C 13 H 8 OS-X, we use simulations based on the Density Functional Theory (DFT) basis [ 74 , 75 ] included the Schrodinger model [ 76 , 77 ], the Hartree-Fock model [ 78 , 79 ], the Thomas-Fermi model [ 76 ], the Hohenberg theorem [ 76 , 80 , 81 ], and traditional Kohn-Sham theory [ 76 , 80 , 82 ]. We apply the General Gradient Approximation (GGA) [ 83 ], the Korringa-Kohn-Rostocker (KKR) [ 84 ], and the Linear-Muffin-Tin-Orbital (LMTO) [ 85 ] methods to evaluate calculations.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Trung

Duong

Van

et al. 2021

Designed Monomers and Polymers

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Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E g ) of C 13 H 8 OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant change as 1.316 Å to 1.514 Å for C-C, 1.211 Å for C-O, 1.077 Å to 1.105 Å for C-H; bond angle of round one changes from 118.883° to 121.107° for C-C-C, from 117.199° to 122.635° for H-C-C, from 119.554° to 123.147° for C-C-O and from 109.956° to 117.537° for C-C-H. When C13H8OS-X doped in the order of -Br, -Cu, -Kr, -Ge, -As, and -Fe then bond lengths, bond angles between atoms have a nearly constant value. Particularly for links C-X, there is a huge change in value, respectively 1.876, 1.909, 10.675, 2.025, 2.016, 2.014 Å; the total energy change from E tot = −121,794 eV to E tot = −202,859 eV, and the energy band gap decreases from E g = 2.001 eV to E g = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.

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“…A third family of alkyne‐functional monomers that are susceptible to (co)polymerization with Rh species are certain propargyl derivatives (Figure ) …”

Section: Introductionmentioning

confidence: 99%

Polymerizations Mediated by Well‐Defined Rhodium Complexes

Tan

Lowe

2020

Angew Chem Int Ed

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Proposed Mechanism for the High-Yield Polymerization of Oxyethyl Propiolates with Rh Complex Catalyst Using the Density Functional Theory Method

Cited by 6 publications

References 47 publications

DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers

DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Polymerizations Mediated by Well‐Defined Rhodium Complexes

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