CALCULATION OF TE-125 CHEMICAL-SHIFTS USING GAUGE-INCLUDING ATOMIC ORBITALS AND DENSITY-FUNCTIONAL THEORY

Authors
RUIZMORALES Y SCHRECKENBACH G ZIEGLER T
Citation
Y. Ruizmorales et al., CALCULATION OF TE-125 CHEMICAL-SHIFTS USING GAUGE-INCLUDING ATOMIC ORBITALS AND DENSITY-FUNCTIONAL THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(22), 1997, pp. 4121-4127
Citations number
73
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
22
Year of publication
1997
Pages
4121 - 4127
Database
ISI
SICI code
1089-5639(1997)101:22<4121:COTCUG>2.0.ZU;2-6
Abstract
Calculations of Te-125 nuclear magnetic resonance chemical shifts are reported for a number of organic, inorganic, and organometallic tellur ium-containing complexes. The selected systems cover almost the comple te spectrum of known Te-125 chemical shifts with a range of about 3000 ppm. The calculations are based on density functional theory (DFT) an d gauge-including atomic orbitals (GIAO's). It is concluded that the D FT-GIAO method is able to reproduce the observed trends in Te-125 chem ical shifts for organic, inorganic, and organometallic compounds.