کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6660061 1426216 2016 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Energetics and structural properties of neutral and deprotonated phenyl carbinols
ترجمه فارسی عنوان
انرژی و خصوصیات ساختاری فنیل کربنول های خنثی و دیپورتون شده
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
Theoretical and experimental studies on the energetics, structure and other physicochemical properties of neutral 1-phenylethanol (1OH), diphenylmethanol (2OH) and triphenylmethanol (3OH) and their corresponding deprotonated anions (oxyanions, formed by deprotonation of the OH group) are reported in this work. The standard enthalpies of formation in the gas phase at T = 298.15 K, ΔfHm0(g) have been determined. Quantum chemical calculations, at the DFT (particularly M05-2X method) and in some cases at the ab initio (G3) levels, have shed light on structural and electronic effects on the thermodynamic stability and intrinsic acidity of the studied compounds. These calculations confirmed the excellent consistency of the experimental results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: The Journal of Chemical Thermodynamics - Volume 97, June 2016, Pages 315-321
نویسندگان
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