k 2013

Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes

VÍCHA, Jan and Radek MAREK

Basic information

Original name

Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes

Authors

VÍCHA, Jan (203 Czech Republic, guarantor, belonging to the institution) and Radek MAREK (203 Czech Republic, belonging to the institution)

Edition

Winter School in Theoretical chemistry 2013, Helsinki, Finland, 2013

Other information

Language

English

Type of outcome

Prezentace na konferencích

Field of Study

10403 Physical chemistry

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14310/13:00066744

Organization unit

Faculty of Science

Keywords in English

NMR; chemical shift; PBE0-40; calibration of the functionals;
Změněno: 5/4/2014 12:48, prof. RNDr. Radek Marek, Ph.D.

Abstract

V originále

The amount of exact-exchange admixture in hybrid GGA functionals (e.g., PBE0) is the key for precise prediction of NMR chemical shifts in transition metal complexes. It was calibrated relative to experiment for platinum(II), platinum(IV) and iridium(III), palladium(II), and gold(III) complexes. With the 40% of exact exchange in PBE0 functional (PBE0-40), we are able to predict the 13C and 15N NMR chemical shifts with RMSDs from experiment of about 1-2 ppm (compared to RMSDs about ~4-7 ppm for standard hybrid GGA functionals).

Links

ED1.1.00/02.0068, research and development project
Name: CEITEC - central european institute of technology
GAP206/12/0539, research and development project
Name: Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy (Acronym: METALIN)
Investor: Czech Science Foundation