Theoretical Study of Solvent Effect on the Kinetics and Thermochemistry of the Reaction of a (NHC)Cu(boryl) Complex with Ethylene
- Авторлар: Reza Ghiasi 1, Ali Zamani 2
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Мекемелер:
- Department of Chemistry, East Tehran Branch, Islamic Azad University
- Department of Chemistry, Science and Research Branch, Islamic Azad University
- Шығарылым: Том 92, № 13 (2018)
- Беттер: 2628-2633
- Бөлім: Chemical Kinetics and Catalysis
- URL: https://journals.rcsi.science/0036-0244/article/view/170277
- DOI: https://doi.org/10.1134/S0036024418130265
- ID: 170277
Дәйексөз келтіру
Аннотация
In this investigation, we describe solvent effect on the ethylene insertion into Cu–B bond in a (NHC)Cu(boryl) complex using MPW1PW91 quantum chemical methods. Solvent effects were explored by using the self-consistent reaction field (SCRF) method based on polarizable continuum model (PCM) in cyclopentanol, acetone, methanol, nitromethane, and dimethylsulfoxide. The progress of the reaction was quantitatively studied using the bond orders of the C–C bond of ethylene, and the percentages of bond cleavage (BCCC) of C–C bond at the transition state were described. The linear correlations between barrier energy, bond distances variations and thermodynamic parameters with dielectric constants of solvents were investigated. Rate constant of the title reaction over the temperature range of 200–1200 K was calculated in gas phase.
Негізгі сөздер
Авторлар туралы
Reza Ghiasi
Department of Chemistry, East Tehran Branch, Islamic Azad University
Хат алмасуға жауапты Автор.
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
Ali Zamani
Department of Chemistry, Science and Research Branch, Islamic Azad University
Email: rezaghiasi1353@yahoo.com
Иран, Tehran