کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418937 1506963 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structures and electron affinities of the halide (Cl, Br) benzene radicals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structures and electron affinities of the halide (Cl, Br) benzene radicals
چکیده انگلیسی
The optimized geometries and electron affinities of nine radicals derived from the halide (Cl, Br) benzene by removing a hydrogen atom have been determined using seven hybrid Hartree-Fock/density functional methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries are fully optimized with each DFT method and discussed, respectively. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The reliable predicted adiabatic electron affinities (with ZPVE correction) [DZP++ B3LYP (Becke's three-parameter hybrid exchange functional with the Lee, Yang, and Parr correlation functional)] are 1.85 eV (o-C6H4Br), 1.60 eV (m-C6H4Br), 1.50 eV (p-C6H4Br), 2.09 eV (o-C6H3Cl2), 2.43 eV (m-C6H3Cl2), 2.17 eV (p-C6H3Cl2), 2.17 eV (o-C6H3Br2), 2.52 eV (m-C6H3Br2), and 2.27 eV (p-C6H3Br2), respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 816, Issues 1–3, 20 August 2007, Pages 67-72
نویسندگان
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