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H Reaction (h + reaction)

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Chemistry100%

Selected Abstracts

Kinetic isotope effects for the H2 + C2H , C2H2 + H reaction based on the ab initio calculations and a global potential energy surface

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 5 2010
Liping Ju
In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (Chem Phys Lett 2005, 409, 249) and the ab initio calculations at the quadratic configuration interaction (QCISD (T, full))/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The calculated rate constants for the isotopic variants of this title reaction on the MWB PES have good agreement with those of the present ab initio calculations over the temperature range of 20,5000 K for the forward reactions and 800,5000 K for the reverse reactions, respectively. In particular, the forward rate constants for the title reaction and its isotopically substituted reactions have negative temperature dependences at about 40 K. Rate expressions are presented for all the studied reactions. © 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: 289,298, 2010 [source]

Theoretical study of the · H reaction with cytosine

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 1 2007
Hongyu Zhang
Abstract We studied three possible reactions of H atom attacking the cytosine, using density functional theory (DFT) calculations. The results indicate that the H atom addition to the N3 site of cytosine is energetically more favorable than to the C5 or C6 site. The reaction of addition to the C6 site has an energy barrier of ,2.77 kcal/mol, which is ,2 kcal/mol higher than addition to C5. The energy of C5 H-adduct radical is also lower than that of C6 H-adduct radical. From the point of view of both energetics and reaction kinetics, the addition of the H atom to the C5 site is preferred to the addition to the C6 site. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [source]

Quasi-classical dynamical properties and reaction rate of the Na + HF system on two different potential energy surfaces

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 5 2005
Alessandra F. A. Vilela
Abstract Detailed dynamical properties and reaction rate calculations for the ground-state Na + HF , NaF + H reaction are carried out using two different potential energy surfaces (PES): generalized simulated annealing PES (GSA PES) and bond order 5 PES (BO5 PES). These studies show that the quality and efficacy of the GSA PES are comparable to the best PES (BO5 PES) found in the literature. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source]

Preparation of Cyclohexene-d10 by H/D-Exchange Reaction.

CHEMINFORM, Issue 45 2007
Kenichi Ishibashi
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF. [source]