On the accuracy factors and computational cost of the GIAO-DFT calculation of <sup>15</sup> N NMR chemical shifts of amides.

Samultsev, Dmitry O; Semenov, Valentin A; Krivdin, Leonid B

On the accuracy factors and computational cost of the GIAO-DFT calculation of ¹⁵ N NMR chemical shifts of amides.

Samultsev, Dmitry O; Semenov, Valentin A; Krivdin, Leonid B.

Afiliação

Samultsev DO; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 664033, Irkutsk, Russia.
Semenov VA; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 664033, Irkutsk, Russia.
Krivdin LB; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 664033, Irkutsk, Russia.

Magn Reson Chem ; 55(11): 1015-1021, 2017 Nov.

Article em En | MEDLINE | ID: mdl-28600816

Palavras-chave

15N NMR; GIAO-DFT; amides; chemical shift; locally dense basis set; magnetic shielding constant

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Health_economic_evaluation / Prognostic_studies Idioma: En Revista: Magn Reson Chem Assunto da revista: QUIMICA Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Federação Russa

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