Validation of relativistic DFT approaches to the calculation of
NMR chemical shifts in square-planar Pt2+ and Au3+ complexes

J 2011

Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes

PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI and Radek MAREK

Basic information

Original name

Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes

Authors

PAWLAK, Tomasz (616 Poland, belonging to the institution), Markéta MUNZAROVÁ (203 Czech Republic, belonging to the institution), Leszek PAZDERSKI (616 Poland) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution)

Edition

Journal of Chemical Theory and Computation, ACS, 2011, 1549-9618

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:

DOI: 10.1021/ct200366n

Impact factor

Impact factor: 5.215

RIV identification code

RIV/00216224:14740/11:00053848

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1021/ct200366n

UT WoS

000298118000007

Keywords in English

Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture

Abstract

V originále

Recently implemented hybrid density-functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation (ZORA) approach have been employed for a series of compounds containing heavy transition-metal atoms. In this study we investigate the effects of geometry, exchange-correlation functional, solvent, and scalar-relativistic and spin-orbit corrections on the nuclear magnetic shielding - mainly for 13C and 15N atoms connected to a heavy-atom center. The 13C and 15N NMR chemical shifts are found to be best reproduced by using a B3LYP or PBE0 approach with 30 % and 40-50 % exact-exchange admixtures for the Pt2+ and Au3+ complexes, respectively.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

LC06030, research and development project

Name: Biomolekulární centrum

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

MSM0021622413, plan (intention)

Name: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment

Files attached

JCTC11_7_3909.pdf

Request the author's version of the file

Citovat

PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI and Radek MAREK. Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes. Journal of Chemical Theory and Computation. ACS, 2011, vol. 7, No 12, p. 3909-3923. ISSN 1549-9618. Available from: https://dx.doi.org/10.1021/ct200366n.

@article{957119,
   author = {Pawlak, Tomasz and Munzarová, Markéta and Pazderski, Leszek and Marek, Radek},
   article_number = {12},
   doi = {http://dx.doi.org/10.1021/ct200366n},
   keywords = {Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture},
   language = {eng},
   issn = {1549-9618},
   journal = {Journal of Chemical Theory and Computation},
   title = {Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes},
   url = {http://dx.doi.org/10.1021/ct200366n},
   volume = {7},
   year = {2011}
}

TY  - JOUR
ID  - 957119
AU  - Pawlak, Tomasz - Munzarová, Markéta - Pazderski, Leszek - Marek, Radek
PY  - 2011
TI  - Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
JF  - Journal of Chemical Theory and Computation
VL  - 7
IS  - 12
SP  - 3909-3923
EP  - 3909-3923
PB  - ACS
SN  - 15499618
KW  - Nuclear magnetic shielding
KW  - transition metal
KW  - density-functional theory
KW  - spin-orbit coupling
KW  - solvent effect
KW  - relativistic effect
KW  - exact-exchange admixture
UR  - http://dx.doi.org/10.1021/ct200366n
L2  - http://dx.doi.org/10.1021/ct200366n
N2  - Recently implemented hybrid density-functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation (ZORA) approach have been employed for a series of compounds containing heavy transition-metal atoms. In this study we investigate the effects of geometry, exchange-correlation functional, solvent, and scalar-relativistic and spin-orbit corrections on the nuclear magnetic shielding - mainly for 13C and 15N atoms connected to a heavy-atom center. The 13C and 15N NMR chemical shifts are found to be best reproduced by using a B3LYP or PBE0 approach with 30 % and 40-50 % exact-exchange admixtures for the Pt2+ and Au3+ complexes, respectively.
ER  -

PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI and Radek MAREK. Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes. \textit{Journal of Chemical Theory and Computation}. ACS, 2011, vol.~7, No~12, p.~3909-3923. ISSN~1549-9618. Available from: https://dx.doi.org/10.1021/ct200366n.

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