کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9746766 | 1492407 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The alkylethynyl radicals, CCCnH2n + 1 (n = 1â4), and their anions
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Alkyl derivatives of the ethynyl radical (C2H) have been studied using density functional theory (DFT) with DZP++ basis sets. Adiabatic electron affinities (EAad) and ZPVE-corrected electron affinities for the alkylethynyl series CCCnH2n + 1 (n = 1-4) have been computed using six different DFT functionals, i.e., BHLYP, BLYP, B3LYP, BP86, BPW91 and B3PW91. These methods have been carefully calibrated for the prediction of electron affinities [J.C. Rienstra-Kiracofe, G.S. Tschumper, H.F. Schaefer, S. Nandi, G.B. Ellison, Chem. Rev. 102 (2002) 231]. The electron affinity of C2H (2.969 ± 0.006 eV) has been compared with that of the alkylethynyl series with an attempt to determine the effect of the alkyl chain length on the electron affinities of the acetylenic species. The predicted electron affinities are 2.70 eV (C2CH3, experiment = 2.718 ± 0.008 eV), 2.74 eV (C2C2H5), 2.75 eV (C2n-C3H7), and 2.75 eV (C2n-C4H9).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Mass Spectrometry - Volume 241, Issues 2â3, 1 March 2005, Pages 295-304
Journal: International Journal of Mass Spectrometry - Volume 241, Issues 2â3, 1 March 2005, Pages 295-304
نویسندگان
Raj K. Sreeruttun, Ponnadurai Ramasami, Ge Yan, Chaitanya S. Wannere, Paul v. R. Schleyer, Henry F. Schaefer,