کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
442944 692439 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): Extent of aromaticity
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): Extent of aromaticity
چکیده انگلیسی

GIAO-HF within Gaussian 03 was employed to compute the NMR isotropic shielding values of a diatomic hydrogen probe above a series of acenes (linear polycyclic aromatic hydrocarbons). Subtraction of the isotropic shielding of diatomic hydrogen by itself allowed the determination of computed through-space proton NMR shielding increment surfaces for these systems. Shielding was observed above the center of each aromatic ring, but the magnitude of calculated shielding above each ring center depends on the number of fused benzenoid rings. The computed shielding increments above each ring center were correlated to other measures of extent of aromaticity, including geometric, energetic, and magnetic measurements.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 27, Issue 6, February 2009, Pages 689–692
نویسندگان
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