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

J 2019

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

SOJKA, Martin, Marek NEČAS and Jaromír TOUŠEK

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

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

Abstract

ORIG CZ

V originále

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.

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

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

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

90043, large research infrastructures

Name: CIISB

Citovat

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.

@article{1641438,
   author = {Sojka, Martin and Nečas, Marek and Toušek, Jaromír},
   article_location = {New York},
   article_number = {11},
   doi = {http://dx.doi.org/10.1007/s00894-019-4222-1},
   keywords = {Pt complexes; P-31 NMR; DFT calculations; Spin-orbit interactions},
   language = {eng},
   issn = {1610-2940},
   journal = {Journal of Molecular Modeling},
   title = {Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes},
   url = {http://dx.doi.org/10.1007/s00894-019-4222-1},
   volume = {25},
   year = {2019}
}

TY  - JOUR
ID  - 1641438
AU  - Sojka, Martin - Nečas, Marek - Toušek, Jaromír
PY  - 2019
TI  - Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes
JF  - Journal of Molecular Modeling
VL  - 25
IS  - 11
SP  - 1-8
EP  - 1-8
PB  - Springer
SN  - 16102940
KW  - Pt complexes
KW  - P-31 NMR
KW  - DFT calculations
KW  - Spin-orbit interactions
UR  - http://dx.doi.org/10.1007/s00894-019-4222-1
L2  - http://dx.doi.org/10.1007/s00894-019-4222-1
N2  - 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.
ER  -

SOJKA, Martin, Marek NEČAS and Jaromír TOUŠEK. Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes. \textit{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.

Detailed Information on Publication Record