scholarly journals Quantum chemical calculations of31P NMR chemical shifts: scopes and limitations

2015 ◽  
Vol 17 (10) ◽  
pp. 6976-6987 ◽  
Author(s):  
Shamil K. Latypov ◽  
Fedor M. Polyancev ◽  
Dmitry G. Yakhvarov ◽  
Oleg G. Sinyashin
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Organophosphorus Compounds ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
High Level

High level of theory is not necessarily needed to obtain rather accurate predictions of31P chemical shifts by GIAO method. For example, the PBE1PBE/6-311G(2d,2p)//PBE1PBE/6-31+G(d) combination allowed to obtain good results for variety of middle-size organophosphorus compounds (M= 200–700 Da).

Quantum Chemical Calculations of 31P NMR Chemical Shifts in Nickel Complexes: Scope and Limitations

2020 ◽  
Vol 39 (8) ◽  
pp. 1413-1422 ◽  
Author(s):  
Shamil K. Latypov ◽  
Svetlana A. Kondrashova ◽  
Fedor M. Polyancev ◽  
Oleg G. Sinyashin
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
31P Nmr ◽  
Chemical Shifts ◽  
Nickel Complexes ◽  
Nmr Chemical Shifts

scholarly journals RELATIVISTIC CALCULATIONS OF MAGNETORESONSONIC PARAMETERS IN STRUCTURAL STUDIES OF ELEMENTENTORGANIC COMPOUNDS

2020 ◽  
Vol 2018 (1) ◽  
pp. 17-18
Author(s):  
Leonid Krivdin
Keyword(s):  
Quantum Chemical ◽  
Organophosphorus Compounds ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Basis Set ◽  
Spin Interaction ◽  
Chemical Calculation ◽  
Structural Studies ◽  
Wide Range ◽  
High Level

Systematic structural studies were carried out in a wide range of nitrogen, silicon, phosphorus, selenium, and organophosphorus compounds by quantum-chemical calculations of a high level of isotropic absolute magnetic-shielding constants (chemical shifts) and spin-spin interaction constants involving 1H, 13C, 15N, 19F, 29Si, 31P, 77Se and 125Te in comparison with the experiment. The analysis of the factors determining the accuracy of the quantum chemical calculation of the discussed magnetoresonance parameters including the level of the theory and the quality of the basis set, the influence of the medium, vibrational corrections, and relativistic effects are analyzed.

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