Correlation Between Experimental and DFT/GIAO Computed 13C NMR Chemical Shifts of Organic Compounds. Effects of Asymmetry
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چکیده
منابع مشابه
Correlation Between Experimental and DFT/GIAO Computed C NMR Chemical Shifts of Organic Compounds. Effects of Asymmetry
Abstract: The experimental C chemical shifts of five different series of organic compounds are compared with predicted C NMR chemical shifts obtained via empirically scaled GIAO shieldings. Our results indicate that the inclusion of a scaling factor allow to obtain an excellent correlation between δcalc and δexp. Although the inclusion of asymmetry improves this correlation, such enhancement wa...
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ژورنال
عنوان ژورنال: The Open Natural Products Journal
سال: 2012
ISSN: 1874-8481
DOI: 10.2174/1874848101205010001