State of the art and perspectives in the application of quantum chemical prediction of ¹H and ¹³C chemical shifts and scalar couplings for structural elucidation of organic compounds

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• 作者：Armando Navarro-Vá ; zquez
• 刊名：Magnetic Resonance in Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：55
• 期：1
• 页码：29-32
• 全文大小：333K
• ISSN：1097-458Xa

文摘

Quantum mechanical prediction of chemical shifts and scalar couplings involving ¹H and ¹³C nuclei is now a popular tool in structural elucidation of organic compounds. Here, we summarize the current state of the art and present to the reader present limitations and problems, mostly related to treatment of conformational flexibility, as well as future perspectives and potential applications in the field.