Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes

SOJKA, Martin, Marek NEČAS and Jaromír TOUŠEK. Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes. Journal of Molecular Modeling. New York: Springer, 2019, vol. 25, No 11, p. 1-8. ISSN 1610-2940. Available from: https://dx.doi.org/10.1007/s00894-019-4222-1.

Basic information

• Original name: Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes
• Name in Czech: Kvantově chemické výpočty P-31 NMR chemických posunů P-donor ligandů v Pt(II) komplexech
• Authors: SOJKA, Martin (203 Czech Republic, belonging to the institution), Marek NEČAS (203 Czech Republic, belonging to the institution) and Jaromír TOUŠEK (203 Czech Republic, guarantor, belonging to the institution).
• Edition: Journal of Molecular Modeling, New York, Springer, 2019, 1610-2940.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: United States of America
• Confidentiality degree: is not subject to a state or trade secret
• WWW: URL
• Impact factor: Impact factor: 1.346
• RIV identification code: RIV/00216224:14740/19:00108219
• Organization unit: Central European Institute of Technology
• Doi: http://dx.doi.org/10.1007/s00894-019-4222-1
• UT WoS: 000500018100002
• Keywords (in Czech): Pt komplexy; P-31 NMR; DFT výpočty; Spin-orbit interakce
• Keywords in English: Pt complexes; P-31 NMR; DFT calculations; Spin-orbit interactions
• Tags: CF SAXS, rivok
• Tags: International impact, Reviewed

Abstract

This work aims to find the most suitable method that is practically applicable for the calculation of P-31 NMR chemical shifts of Pt(II) complexes. The influence of various all-electron and ECP basis sets, DFT functionals, and solvent effects on the optimized geometry was tested. A variety of combinations of DFT functionals BP86, B3LYP, PBE0, TPSSh, CAM-B3LYP, and omega B97XD with all-electron basis sets 6-31G, 6-31G(d), 6-31G(d,p), 6-311G(d,p), and TZVP and ECP basis sets SDD, LanL2DZ, and CEP-31G were used. Chemical shielding constants were then calculated using BP86, PBE0, and B3LYP functionals in combination with the TZ2P basis. The magnitude of spin-orbit interactions was also evaluated.

Abstract (in Czech)

Cílem této práce je najít nejvhodnější metodu pro výpočet P-31 chemických posunů Pt(II) komplexů.

Links

• GA16-05961S, research and development project: Name: Pokročilé nosiče platinových léčiv

Investor: Czech Science Foundation

• LM2015043, research and development project: Name: Česká infrastruktura pro integrativní strukturní biologii (Acronym: CIISB)

Investor: Ministry of Education, Youth and Sports of the CR

• LQ1601, research and development project: Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR