Name
Title | ||
|---|---|---|
Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4) |
Abstract | ||
|---|---|---|
Linear and nonlinear halogen dependencies of the C-13 magnetic shielding constants of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn were fairly reproduced by the ab initio generalized unrestricted Hartree-Fock (GUHF)/finite perturbation (FP) method including spin-orbit (SO) interaction and spin-free relativistic (SFR) terms. As seen from the experimental trends, the calculated C-13 chemical shifts in CCl4-nIn and CBr4-nIn depend linearly on n = 0-4, while those in CH4-nIn and CH4-nBrn depend nonlinearly. We found that both the linear and nonlinear dependencies are due to the relativistic effects, and especially due to the Fermi-Contact (FC) term originating from the SO interaction. (C) 2001 John Wiley & Sons,Inc. |
Year | DOI | Venue |
|---|---|---|
2001 | 10.1002/1096-987X(20010415)22:5<528::AID-JCC1024>3.0.CO;2-9 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
relativistic effect,spin-orbit interaction,GUHF method,chemical shift,halogen dependence of methyl halides | Nonlinear system,Electromagnetic shielding,Relativistic quantum chemistry,Atomic physics,Computational chemistry,Chemistry,Halogen,Chemical shift,Ab initio,Spin–orbit interaction,Perturbation (astronomy) | Journal |
Volume | Issue | ISSN |
22 | 5 | 0192-8651 |
Citations | PageRank | References |
1 | 0.63 | 0 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Shuhei Fukawa | 1 | 1 | 0.63 |
| Masahiko Hada | 2 | 5 | 4.91 |
| Ryoichi Fukuda | 3 | 6 | 4.69 |
| Shinji Tanaka | 4 | 72 | 16.85 |
| Hiroshi Nakatsuji | 5 | 12 | 8.46 |