An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans

Ádám Illés; Zsófia Borbála Rózsa; Ravikumar Thangaraj; Erzsébet Décsiné Gombos; Sándor Dóbé; Binod Giri; Milán Szőri

doi:10.1016/j.cplett.2021.138698

An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans

Ádám Illés, Zsófia Borbála Rózsa, Ravikumar Thangaraj, Erzsébet Décsiné Gombos, Sándor Dóbé, Binod Giri, Milán Szőri

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Abstract

Rate coefficient expressions for the reactions of OH radicals with tetrahydrofuran (THF) (1), 2,2,5,5-tetradeutero-tetrahydrofuran (THF–d4) (2) and perdeuterated-tetrahydrofuran (THF–d8) (3) were determined from relative kinetic experiments over the temperature range T = 260–360 K displaying a small negative T-dependence. The following rate coefficients were determined at T = 298 K in 10–11 cm3 molecule–1 s−1: k1 = (1.73 ± 0.23), k2 = (0.85 ± 0.11) and k3 = (0.81 ± 0.12). The experimental k (T) values agree reasonably well with the high-pressure limit rate coefficients obtained from conventional transition state theory using input data from CCSD(T)/cc-pV(T,Q)Z//MP2/aug-cc-pVDZ computations. Standard enthalpies of formation for THF and two product furanyl radicals were also computed and compared with literature.

Original language	English (US)
Pages (from-to)	138698
Journal	Chemical Physics Letters
Volume	776
DOIs	https://doi.org/10.1016/j.cplett.2021.138698
State	Published - Apr 30 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-11-21
Acknowledgements: This work was supported by the National Research, Development and Innovation Office of Hungary (NVKP_16-2016-1-0045). It was supported also by the EU and the Hungarian State, co-financed by the European Regional Development Fund (GINOP-2.3.4-15-2016-00004 project). M. Sz. gratefully acknowledges the financial support from the János Bolyai Research Scholarship of the Hungarian Academy of Sciences (BO/00113/15/7), and from the New National Excellence Program of the Ministry of Human Capacities (ÚNKP-17-4-III-ME/26). Research reported in this work was also funded by King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2021.138698

https://repository.kaust.edu.sa/bitstream/10754/669309/1/1-s2.0-S000926142100381X-main.pdf

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@article{b4f1eca9170642e1a9bb1d07438e2ff5,

title = "An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans",

abstract = "Rate coefficient expressions for the reactions of OH radicals with tetrahydrofuran (THF) (1), 2,2,5,5-tetradeutero-tetrahydrofuran (THF–d4) (2) and perdeuterated-tetrahydrofuran (THF–d8) (3) were determined from relative kinetic experiments over the temperature range T = 260–360 K displaying a small negative T-dependence. The following rate coefficients were determined at T = 298 K in 10–11 cm3 molecule–1 s−1: k1 = (1.73 ± 0.23), k2 = (0.85 ± 0.11) and k3 = (0.81 ± 0.12). The experimental k (T) values agree reasonably well with the high-pressure limit rate coefficients obtained from conventional transition state theory using input data from CCSD(T)/cc-pV(T,Q)Z//MP2/aug-cc-pVDZ computations. Standard enthalpies of formation for THF and two product furanyl radicals were also computed and compared with literature.",

author = "{\'A}d{\'a}m Ill{\'e}s and R{\'o}zsa, {Zs{\'o}fia Borb{\'a}la} and Ravikumar Thangaraj and {D{\'e}csin{\'e} Gombos}, Erzs{\'e}bet and S{\'a}ndor D{\'o}b{\'e} and Binod Giri and Mil{\'a}n Sz{\H o}ri",

note = "KAUST Repository Item: Exported on 2021-11-21 Acknowledgements: This work was supported by the National Research, Development and Innovation Office of Hungary (NVKP_16-2016-1-0045). It was supported also by the EU and the Hungarian State, co-financed by the European Regional Development Fund (GINOP-2.3.4-15-2016-00004 project). M. Sz. gratefully acknowledges the financial support from the J{\'a}nos Bolyai Research Scholarship of the Hungarian Academy of Sciences (BO/00113/15/7), and from the New National Excellence Program of the Ministry of Human Capacities ({\'U}NKP-17-4-III-ME/26). Research reported in this work was also funded by King Abdullah University of Science and Technology (KAUST).",

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month = apr,

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doi = "10.1016/j.cplett.2021.138698",

language = "English (US)",

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T1 - An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans

AU - Illés, Ádám

AU - Rózsa, Zsófia Borbála

AU - Thangaraj, Ravikumar

AU - Décsiné Gombos, Erzsébet

AU - Dóbé, Sándor

AU - Giri, Binod

AU - Szőri, Milán

N1 - KAUST Repository Item: Exported on 2021-11-21 Acknowledgements: This work was supported by the National Research, Development and Innovation Office of Hungary (NVKP_16-2016-1-0045). It was supported also by the EU and the Hungarian State, co-financed by the European Regional Development Fund (GINOP-2.3.4-15-2016-00004 project). M. Sz. gratefully acknowledges the financial support from the János Bolyai Research Scholarship of the Hungarian Academy of Sciences (BO/00113/15/7), and from the New National Excellence Program of the Ministry of Human Capacities (ÚNKP-17-4-III-ME/26). Research reported in this work was also funded by King Abdullah University of Science and Technology (KAUST).

PY - 2021/4/30

Y1 - 2021/4/30

N2 - Rate coefficient expressions for the reactions of OH radicals with tetrahydrofuran (THF) (1), 2,2,5,5-tetradeutero-tetrahydrofuran (THF–d4) (2) and perdeuterated-tetrahydrofuran (THF–d8) (3) were determined from relative kinetic experiments over the temperature range T = 260–360 K displaying a small negative T-dependence. The following rate coefficients were determined at T = 298 K in 10–11 cm3 molecule–1 s−1: k1 = (1.73 ± 0.23), k2 = (0.85 ± 0.11) and k3 = (0.81 ± 0.12). The experimental k (T) values agree reasonably well with the high-pressure limit rate coefficients obtained from conventional transition state theory using input data from CCSD(T)/cc-pV(T,Q)Z//MP2/aug-cc-pVDZ computations. Standard enthalpies of formation for THF and two product furanyl radicals were also computed and compared with literature.

AB - Rate coefficient expressions for the reactions of OH radicals with tetrahydrofuran (THF) (1), 2,2,5,5-tetradeutero-tetrahydrofuran (THF–d4) (2) and perdeuterated-tetrahydrofuran (THF–d8) (3) were determined from relative kinetic experiments over the temperature range T = 260–360 K displaying a small negative T-dependence. The following rate coefficients were determined at T = 298 K in 10–11 cm3 molecule–1 s−1: k1 = (1.73 ± 0.23), k2 = (0.85 ± 0.11) and k3 = (0.81 ± 0.12). The experimental k (T) values agree reasonably well with the high-pressure limit rate coefficients obtained from conventional transition state theory using input data from CCSD(T)/cc-pV(T,Q)Z//MP2/aug-cc-pVDZ computations. Standard enthalpies of formation for THF and two product furanyl radicals were also computed and compared with literature.

UR - http://hdl.handle.net/10754/669309

UR - https://linkinghub.elsevier.com/retrieve/pii/S000926142100381X

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U2 - 10.1016/j.cplett.2021.138698

DO - 10.1016/j.cplett.2021.138698

M3 - Article

SN - 0009-2614

VL - 776

SP - 138698

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans

Abstract

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