Isotope effect of the stereodynamics in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl

Abstract

Using a new ground-state ab initio potential energy surface reported by Deskevich et al., the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajectory method. At a collision energy of 10 kcal/mol, the four generalized polarization-dependent differential cross-sections (2π/σ)(dσ 00 /dω t ), (2π/σ)(dσ 20 /dω t ), (2π/σ)(dσ 22+ /dω t ) and (2π/σ)(dσ 21-/dω t ) were calculated in the center-of-mass frame. The distribution of the angle between k and j′, P(θ r ), the distribution of the dihedral angle denoting the k-k′-j′ correlation, P(φ r ), and the angular distribution of the product rotational vectors in the form of polar plots P(θ r ,ϕ r ) were also calculated. The evident influence of isotope substitution on the product polarization is revealed. This effect may result from the different mass factors of the two reactions. stereodynamics, quasi-classical trajectory, vector correlations, polarization-dependent differential cross-section, isotopic effect Citation:Yin S H, Guo M X, Li L, et al. Isotope effect of the stereodynamics in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl.

The Genus Solanum: An Ethnopharmacological, Phytochemical and Biological Properties Review

“…They are responsible for most red and blue colours in fruits, vegetables, and have been used in the food industry as pigments, owing to their bright attractive colours, high water solubility and associated health benefits [76]. In addition, diverse flavonoids, such as 388 – 397 from S. jabrense [167] and S. palodusum [513] and 399 – 403 from S. lyratum [514] were reported.

Fig. 8Flavonoids 339 – 413 from Solanum

…”

Ophiostomatoid fungi associated with conifer-infesting beetles and their phoretic mites in Yunnan, China

“…in Southern Africa ( Roets et al 2009 , Roets et al 2007 ). It is only more recently that the fungal associates of bark beetles have been explored in China, despite the fact that more than 160 bark beetle species have been recorded from that country ( Yin et al 1984 ).…”

Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl

“…To the best of our knowledge, only two works have been reported thus far concerning the stereodynamics of the F+HCl reaction. That of Yin et al investigated the isotope effect 19 and the collision energy effect 20 on the stereodynamics of the F + HCl reaction and its isotope variant. Results are reported for energies between 6.0 kcal/mol and 28.0 kcal/mol.…”