Benzen i metan jako wzorce przesunięcia chemicznego 1 H I 13 C NMR w obliczeniach teoretycznych

• Autorzy: Rzepiela Kacper , Gajda Tomasz , Buczek Aneta , Broda Małgorzta A. , Kupka Teobalt

Warianty tytułu

EN

Benzene and methane as a and 13 H I 13 C NMR chemical shift references in theoretical calculations

• Języki publikacji: PL

Abstrakty

EN

NMR spectroscopy belongs to the most versatile techniques used in chemical laboratory for testing the presence of various compounds and elucidation of their structure. In case of more complex natural products chemical intuition and experience applied to analysis of experimental spectra is often supported by theoretical modeling of NMR spectra. However, theoretical predictions should be reliable and the errors associated with the approximations inherent to the existing methods minimized. In this respect, systematic errors, present in calculation of isotropic nuclear magnetic shieldings of the studied molecule need to be minimized. Conversion of nuclear shieldings of the studied molecule to the corresponding chemical shifts is performed by using a calculated reference molecule. This way systematic errors partly cancel and the remaining inaccuracies are efficiently decreased by using a properly selected theoretical reference molecule. In this work we demonstrate the impact of calculation method (selected density functional) and basis set on the predicted isotropic nuclear magnetic shieldings of free benzene and methane in vacuum and in popular solvents using a simple PCM approach. We propose the use of B3LYP, OPBE density functionals and recently designed xOPBE one in combination with Pople’s and Dunning’s basis sets, as well as with the modified STO-3G one. The new, STO(1M)-3G basis set was designed by Leszczyński and co-workers for efficient prediction of ¹³C NMR parameters in large organic molecules. Two molecules were selected to demonstrate the performance of GIAO B3LYP, OPBE and xOPBE for prediction of ¹H and ¹³C NMR chemical shifts in vacuum and solution in comparison with available experimental data.

Słowa kluczowe

PL

tensor ekranowania magnetycznego; wzorce przesunięcia chemicznego; benzen; metan; cytozyna; izopren

EN

nuclear magnetic shielding tensor; chemical shift references; benzene; methane; cytosine; isoprene

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Wiadomości Chemiczne
• Rocznik: 2020
• Tom: [Z] 74, 9-10
• Strony: 609--627
• Opis fizyczny: Bibliogr. 57 poz., tab., wykr.

Twórcy

autor

Rzepiela Kacper

• Uniwersytet Opolski, Wydział Chemii, ul. Oleska 48, 45-052 Opole

autor

Gajda Tomasz

• Uniwersytet Opolski, Wydział Chemii, ul. Oleska 48, 45-052 Opole

autor

Buczek Aneta

• Uniwersytet Opolski, Wydział Chemii, ul. Oleska 48, 45-052 Opole

autor

Broda Małgorzta A.

• Uniwersytet Opolski, Wydział Chemii, ul. Oleska 48, 45-052 Opole

autor

Kupka Teobalt

• Uniwersytet Opolski, Wydział Chemii, ul. Oleska 48, 45-052 Opole

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2020).