کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5226559 | 1383579 | 2009 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Visualization of homoaromaticity in cations, neutral molecules and anions by spatial magnetic properties (through space NMR shieldings)-an 1H/13C NMR chemical shift study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
Prototypes for homoaromaticity in cations, neutral molecules, and anions are theoretically studied at the MP2 level of theory. For the global minimum structures on the potential energy surface both 1H/13C chemical shifts and spatial magnetic properties as through space NMR shieldings (TSNMRS) were calculated by the GIAO perturbation method. The TSNMRS are visualized as iso-chemical-shielding surfaces (ICSS) of different sign and size. Coincident experimental and computed 1H/13C chemical shifts afforded the possibility to decide from the TSNMRSs at hand on both the existence and the size of homoaromaticity in the molecules studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Tetrahedron - Volume 65, Issue 27, 4 July 2009, Pages 5350-5360
Journal: Tetrahedron - Volume 65, Issue 27, 4 July 2009, Pages 5350-5360
نویسندگان
Erich Kleinpeter, Andreas Koch,