Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

We report a combined experimental–theoretical study on the 31P NMR chemical shift for a number of trans-platinum(ii) complexes. Validity and reliability of the 31P NMR chemical shift calculations are examined by comparing with the experimental data. A successful computational protocol for the accura...

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Veröffentlicht in:	Dalton transactions : an international journal of inorganic chemistry 2019-01, Vol.48 (23), p.8076-8083
Hauptverfasser:	Castro, Abril C, Fliegl, Heike, Cascella, Michele, Helgaker, Trygve, Repisky, Michal, Komorovsky, Stanislav, María Ángeles Medrano, Quiroga, Adoración G, Swart, Marcel
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical equilibrium Chemistry: 440 Computer simulation Density Inspection Kjemi: 440 Matematikk og Naturvitenskap: 400 Mathematical analysis Mathematics and natural science: 400 Molecular dynamics NMR Nuclear magnetic resonance Organic chemistry Platinum Relativism Relativistic effects Reliability Solvation Solvents VDP
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