Reactions of Acetylene
نویسندگان
چکیده
منابع مشابه
Reactions of Acetyl Radical with Acetylene – A Computational Study†
Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane π-bond of acetylene. An energy barrier (∆E1) of 39.6 kJ mol‒1 is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional in...
متن کاملChemically activated reactions on the C7H5 energy surface: propargyl + diacetylene, i-C5H3 + acetylene, and n-C5H3 + acetylene.
This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C(4)H(2)) with the propargyl radical (C˙H(2)CCH) and the reaction of acetylene (C(2)H(2)) with the i-C(5)H(3) (CH(2)CCCC˙H) and n-C(5)H(3) (CHCC˙HCCH) radicals. A detailed G3SX-level C(7)H(5) energy surface demonstrates that the C(3)H(3) + C(4)...
متن کاملLaser-induced Reactions in Acetylene Flow: Shell- Shaped Carbon Nanoparticle Formation
Recently it was reported that infrared CO2 CW laser irradiation of acetylene flow can produce continuous layer shell-shaped carbon nanoparticles (SCNP) directly from the gas when the laser power exceeds some critical value [Choi et al., 2004]. The transition process is distinguished by the blazing light emission in visible, indicating high electronic excitations in reacting molecules. It is rem...
متن کاملOn the effect of varying constraints in the quantum mechanics only modeling of enzymatic reactions: the case of acetylene hydratase.
Quantum mechanics only (QM-only) studies of enzymatic reactions employ a coordinate-locking scheme, in which certain key atoms at the periphery of the chosen cluster model are fixed to their crystal structure positions. We report a case study on acetylene hydratase to assess the uncertainties introduced by this scheme. Random displacements of 0.1, 0.15, and 0.2 Å were applied at the ten termina...
متن کاملAnalysis of acetylene reduction rates of soybean nodules at low acetylene concentrations.
It has been previously proposed that acetylene reduction data at subsaturating acetylene concentrations could be interpreted by use of the Michaelis-Menten equation, based on the acetylene concentration external to the nodules. One difficulty of this view is that the assumption that the system is not diffusion limited is violated when studying intact nodules. The presence of a gas diffusion bar...
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ژورنال
عنوان ژورنال: Journal of Industrial & Engineering Chemistry
سال: 1918
ISSN: 0095-9014,1943-2968
DOI: 10.1021/ie50102a707