Premium
Investigation of 205 Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals
Author(s) -
Bashi M.,
Rahnamaye Aliabad H.A.
Publication year - 2020
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4970
Subject(s) - chemistry , thallium , electromagnetic shielding , valence (chemistry) , halide , nmr spectra database , condensed matter physics , spectral line , physics , inorganic chemistry , quantum mechanics , organic chemistry
We report the structural, electronical, and heavy nuclear 205 Tl Nuclear Magnetic Resonance (NMR) shielding properties of thallium halides TlX (X = F, Cl, Br, and I) by the first principles calculation. The Perdew–Burke–Ernzerhof Generalized Gradient Approximation, Yukawa Screened‐PBE0 hybrid functional, and modified Becke–Johnson (mBJ) functionals including the relativistic and spin‐orbit coupling effects are applied for calculation of the exchange‐correlation potentials. Calculated PDOS spectra display that the valence band is composed of the X‐ s , Tl‐5 d , X‐ p , and Tl‐6 s states, and these states play an important role in 205 Tl NMR shielding. Our findings indicate that the nuclear magnetic shielding parameters depend on the electronic properties. Obtained results by mBJ show that there is a close agreement between the experimental and the calculated NMR parameters.