Quantum chemical calculations of⁷⁷Se and¹²⁵Te nuclear magnetic resonance spectral parameters and their structural applications

Abstract

An accurate quantum chemical (QC) modeling of 77 Se and 125 Te nuclear magnetic resonance (NMR) spectra is deeply involved in the NMR structural assignment for selenium and tellurium compounds that are of utmost importance both in organic and inorganic chemistry nowadays due to their huge application potential in many fields, like biology, medicine, and metallurgy.

Computational NMR of Carbohydrates: Theoretical Background, Applications, and Perspectives

“…A number of recent comprehensive reviews concentrated on particular computational aspects for the less common nuclei (i.e., those excluding 1 H and 13 C)-namely, nitrogen [27], fluorine [28], silicon [29], phosphorus [30,31], selenium [32][33][34], and heavy nuclei [34][35][36]. Theoretical calculations of NMR parameters are nowadays performed at either non-empirical (ab initio) level with taking into account electronic correlation in an explicit way or within the density functional theory (DFT) including electronic correlation effects inexplicitly.…”

Computational NMR of charged systems

“…Continuing on to heterocations bearing a positive charge on silicon, the most classical example is that described by Rasul et al, [90] who performed calculation of 1 H, 13 C, and 29 Si NMR chemical shifts of dimethylsilicenium ion (185) and trimethylsilicenium F I G U R E 4 3 Molecular structures of mono-and diprotonated species 168-172 optimized at the DFT level. Reproduced with minor editing privilege from Genaev et al [84] with the permission of the American Chemical Society S C H E M E 1 5 Routes of protonation of 4-dimethylaminopyridine (173).…”

“…Based on the performed calculations conducted in that study, [90] the 1 H, 13 C, and 29 Si NMR chemical shifts of all true minimum conformers of dimethylsilicenium…”

“…Reproduced from Rasul et al [39] with the permission of Elsevier larger inorganic compounds, metal complexes, mediumsized organic molecules, and much larger biologically active compounds, including, in particular, natural products [15][16][17] and carbohydrates. [18][19][20][21] A number of recent comprehensive reviews concentrated also on the computational aspects of the less common nuclei (i.e., those excluding 1 H and 13 C)-namely, nitrogen, [22] fluorine, [23] silicon, [24] phosphorus, [25,26] selenium, [27][28][29] and heavy nuclei. [29,30] In continuation of the series of three dedicated reviews [31][32][33] published on the pages of Magnetic Resonance in Chemistry dealing with the computation of 1 H and 13 C NMR parameters in organic and bioorganic molecules, the present review is focused on the computation of NMR chemical shifts and spin-spin coupling constants in charged systems.…”

“…[18][19][20][21] A number of recent comprehensive reviews concentrated also on the computational aspects of the less common nuclei (i.e., those excluding 1 H and 13 C)-namely, nitrogen, [22] fluorine, [23] silicon, [24] phosphorus, [25,26] selenium, [27][28][29] and heavy nuclei. [29,30] In continuation of the series of three dedicated reviews [31][32][33] published on the pages of Magnetic Resonance in Chemistry dealing with the computation of 1 H and 13 C NMR parameters in organic and bioorganic molecules, the present review is focused on the computation of NMR chemical shifts and spin-spin coupling constants in charged systems. Among them are carbocations, heterocations, and heteroanions isolated predominantly at low temperatures in acidic and/or superacidic media that are stable under the same "tough" conditions.…”