Premium
Quasirelativistic study of 125 Te nuclear magnetic shielding constants and chemical shifts
Author(s) -
Hada Masahiko,
Wan Jian,
Fukuda Ryoichi,
Nakatsuji Hiroshi
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1103
Subject(s) - electromagnetic shielding , chemistry , chemical shift , hamiltonian (control theory) , tellurium , atomic physics , relativistic quantum chemistry , electron , physics , nuclear physics , quantum mechanics , inorganic chemistry , mathematical optimization , mathematics
Calculations for 125 Te magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spin‐free relativistic, one‐ and two‐electron spin–orbit, and relativistic magnetic interaction terms. For the tellurium‐containing series Te(CH 3 ) 2 , TeH 2 , TeF 6 , Te(CH 3 ) 4 , and Te(CH 3 ) 2 Cl 2 , the relativistic effects amounted to as much as 1300 ppm and were very important for qualitatively reproducing the absolute value of the 125 Te shielding constants obtained experimentally. On the other hand, for the 125 Te chemical shifts the relativistic effects were less important, because they cancelled each other between the sample and reference compounds. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1502–1508, 2001