Density functional calculations of NMR and EPR parameters for heavy-element compounds.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F00%3A00002513" target="_blank" >RIV/00216224:14310/00:00002513 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Density functional calculations of NMR and EPR parameters for heavy-element compounds.

Original language description

The implementation and application of d. functional methods to calc. NMR and EPR parameters (e.g. chem. shifts, spin-spin coupling consts., electronic g-tensors, hyperfine and nuclear quadrupole coupling consts.) for heavy element compds. is reported. Emphasis will be placed on the use of effective core potentials (ECPs) to include efficiently scalar relativistic effects, and of spin-orbit pseudopotentials (SO-ECPs) to account at the same time for spin-orbit coupling. Among other things, this allows usto compute spin-orbit corrections to NMR chem. shifts of light nuclei in the neighborhood of heavy atoms (e.g. for ligands in transition metal complexes). Using this new ECP-SO/ECP based approach, EPR electronic g-tensors may be calcd. even for large systems with many heavy atoms. Application examples to various areas of heavy-element chem. will be discussed. as well as transition metal complexes.

Czech name

—

Czech description

—

Type

D - Article in proceedings

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2000

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection

Book of Abstracts, 219th ACS National Meeting

ISBN

0-8412-3731-X

ISSN

—

e-ISSN

—

Number of pages

1

Pages from-to

—

Publisher name

American Chemical Society

Place of publication

Washington, D.C.

Event location

—

Event date

—

Type of event by nationality

—

UT code for WoS article

—