2010
DOI: 10.1039/b923506j
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Abstract: The series of methyl halides, CH(3)X (X = F, Cl, Br, and I), is prototypic for demonstrating the s.c. normal halogen dependence of light-atom nuclear magnetic resonance shielding constants in the presence of halogen atoms of varying electronegativity. We report a systematic experimental and first-principles theoretical study of the (13)C and (1)H shielding tensors in this series. The experimental shielding constants were obtained from gas-phase NMR experiments and the anisotropies were determined using liquid … Show more

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Cited by 53 publications
(52 citation statements)
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References 90 publications
(149 reference statements)
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“…As seen in Table VIII in the supplementary material, 51 unlike for σ Xe , the relativistic p-KE/OZ term has practically no role in the rovibrational correction of σ F . The same finding was made also in the case of methyl halides, 13 concerning σ C . Only the mutually heavily canceling scalar relativistic p/mv and p/Dar terms, as well as spin-orbit FC-I and SD-I contributions, remain important.…”
Section: Temperature Dependence Of 19 F Shieldingsupporting
confidence: 72%
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“…As seen in Table VIII in the supplementary material, 51 unlike for σ Xe , the relativistic p-KE/OZ term has practically no role in the rovibrational correction of σ F . The same finding was made also in the case of methyl halides, 13 concerning σ C . Only the mutually heavily canceling scalar relativistic p/mv and p/Dar terms, as well as spin-orbit FC-I and SD-I contributions, remain important.…”
Section: Temperature Dependence Of 19 F Shieldingsupporting
confidence: 72%
“…Therefore, only the rarely available low-pressure gas experiments provide reasonable data for such investigations. 13 The isotope shifts are almost solvent-independent and depend on the same potential energy and property surfaces as the rovibrational effects of absolute shieldings. Therefore, the isotope shifts provide an excellent platform for testing many different aspects of first principles theoretical modeling involving the electron correlation treatment and the description of the motion of the nuclei.…”
Section: Discussionmentioning
confidence: 99%
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“…However, the chemical shifts of C atom directly bonded to Br and I were affected by the heavy atom and vibrational effects. In order to include these effects, the chemical shifts of C atoms bound to I and Br were corrected by À29 ppm and À11 ppm, respectively following the work of Kantola et al [25].…”
Section: Nmr Spectroscopymentioning
confidence: 99%