Koch, Andreas

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  • Koch, Andreas (2)
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Author's Bibliography

Is the Conventional Interpretation of the Anisotropic Effects of C?C Double Bonds and Aromatic Rings in NMR Spectra in Terms of the p-Electron Shielding/Deshielding Contributions Correct?

Baranac-Stojanović, Marija; Koch, Andreas; Kleinpeter, Erich

(Wiley-Blackwell, Malden, 2012)

TY  - JOUR
AU  - Baranac-Stojanović, Marija
AU  - Koch, Andreas
AU  - Kleinpeter, Erich
PY  - 2012
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1236
AB  - Based on the nucleus-independent chemical shift (NICS) concept, isotropic magnetic shielding values have been computed along the three Cartesian axes for ethene, cyclobutadiene, benzene, naphthalene, and benzocyclobutadiene, starting from the molecular/ring center up to 10 angstrom away. These through-space NMR spectroscopic shielding (TSNMRS) values, which reflect the anisotropic effects, have been broken down into contributions from localized- and canonical molecular orbitals (LMOs and CMOs); these contributions revealed that the proton NMR spectroscopic chemical shifts of nuclei that are spatially close to the C?C double bond or the aromatic ring should not be explained in terms of the conventionally accepted p-electron shielding/deshielding effects. In fact, these effects followed the predictions only for the antiaromatic cyclobutadiene ring.
PB  - Wiley-Blackwell, Malden
T2  - Chemistry. A European Journal
T1  - Is the Conventional Interpretation of the Anisotropic Effects of C?C Double Bonds and Aromatic Rings in NMR Spectra in Terms of the p-Electron Shielding/Deshielding Contributions Correct?
VL  - 18
IS  - 1
SP  - 370
EP  - 376
DO  - 10.1002/chem.201101882
UR  - Kon_2258
ER  - 
@article{
author = "Baranac-Stojanović, Marija and Koch, Andreas and Kleinpeter, Erich",
year = "2012",
abstract = "Based on the nucleus-independent chemical shift (NICS) concept, isotropic magnetic shielding values have been computed along the three Cartesian axes for ethene, cyclobutadiene, benzene, naphthalene, and benzocyclobutadiene, starting from the molecular/ring center up to 10 angstrom away. These through-space NMR spectroscopic shielding (TSNMRS) values, which reflect the anisotropic effects, have been broken down into contributions from localized- and canonical molecular orbitals (LMOs and CMOs); these contributions revealed that the proton NMR spectroscopic chemical shifts of nuclei that are spatially close to the C?C double bond or the aromatic ring should not be explained in terms of the conventionally accepted p-electron shielding/deshielding effects. In fact, these effects followed the predictions only for the antiaromatic cyclobutadiene ring.",
publisher = "Wiley-Blackwell, Malden",
journal = "Chemistry. A European Journal",
title = "Is the Conventional Interpretation of the Anisotropic Effects of C?C Double Bonds and Aromatic Rings in NMR Spectra in Terms of the p-Electron Shielding/Deshielding Contributions Correct?",
volume = "18",
number = "1",
pages = "370-376",
doi = "10.1002/chem.201101882",
url = "Kon_2258"
}
Baranac-Stojanović, M., Koch, A.,& Kleinpeter, E.. (2012). Is the Conventional Interpretation of the Anisotropic Effects of C?C Double Bonds and Aromatic Rings in NMR Spectra in Terms of the p-Electron Shielding/Deshielding Contributions Correct?. in Chemistry. A European Journal
Wiley-Blackwell, Malden., 18(1), 370-376.
https://doi.org/10.1002/chem.201101882
Kon_2258
Baranac-Stojanović M, Koch A, Kleinpeter E. Is the Conventional Interpretation of the Anisotropic Effects of C?C Double Bonds and Aromatic Rings in NMR Spectra in Terms of the p-Electron Shielding/Deshielding Contributions Correct?. in Chemistry. A European Journal. 2012;18(1):370-376.
doi:10.1002/chem.201101882
Kon_2258 .
Baranac-Stojanović, Marija, Koch, Andreas, Kleinpeter, Erich, "Is the Conventional Interpretation of the Anisotropic Effects of C?C Double Bonds and Aromatic Rings in NMR Spectra in Terms of the p-Electron Shielding/Deshielding Contributions Correct?" in Chemistry. A European Journal, 18, no. 1 (2012):370-376,
https://doi.org/10.1002/chem.201101882 .,
Kon_2258 .
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Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine

Baranac-Stojanović, Marija; Koch, Andreas; Kleinpeter, Erich

(Wiley-V C H Verlag Gmbh, Weinheim, 2012)

TY  - JOUR
AU  - Baranac-Stojanović, Marija
AU  - Koch, Andreas
AU  - Kleinpeter, Erich
PY  - 2012
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1557
AB  - On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine
VL  - 13
IS  - 17
SP  - 3803
EP  - 3811
DO  - 10.1002/cphc.201200732
UR  - Kon_2388
ER  - 
@article{
author = "Baranac-Stojanović, Marija and Koch, Andreas and Kleinpeter, Erich",
year = "2012",
abstract = "On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine",
volume = "13",
number = "17",
pages = "3803-3811",
doi = "10.1002/cphc.201200732",
url = "Kon_2388"
}
Baranac-Stojanović, M., Koch, A.,& Kleinpeter, E.. (2012). Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 13(17), 3803-3811.
https://doi.org/10.1002/cphc.201200732
Kon_2388
Baranac-Stojanović M, Koch A, Kleinpeter E. Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine. in Chemphyschem. 2012;13(17):3803-3811.
doi:10.1002/cphc.201200732
Kon_2388 .
Baranac-Stojanović, Marija, Koch, Andreas, Kleinpeter, Erich, "Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine" in Chemphyschem, 13, no. 17 (2012):3803-3811,
https://doi.org/10.1002/cphc.201200732 .,
Kon_2388 .
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