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Experimental and theoretical study of the spin-spin coupling tensors in methylsilane

Tutkimustuotosvertaisarvioitu

Standard

Experimental and theoretical study of the spin-spin coupling tensors in methylsilane. / Kaski, Jaakko; Lantto, Perttu; Rantala, Tapio T.; Schroderus, Jyrki; Vaara, Juha; Jokisaari, Jukka.

julkaisussa: Journal of Physical Chemistry A, Vuosikerta 103, Nro 48, 02.12.1999, s. 9669-9677.

Tutkimustuotosvertaisarvioitu

Harvard

Kaski, J, Lantto, P, Rantala, TT, Schroderus, J, Vaara, J & Jokisaari, J 1999, 'Experimental and theoretical study of the spin-spin coupling tensors in methylsilane', Journal of Physical Chemistry A, Vuosikerta. 103, Nro 48, Sivut 9669-9677. https://doi.org/10.1021/jp9920491

APA

Kaski, J., Lantto, P., Rantala, T. T., Schroderus, J., Vaara, J., & Jokisaari, J. (1999). Experimental and theoretical study of the spin-spin coupling tensors in methylsilane. Journal of Physical Chemistry A, 103(48), 9669-9677. https://doi.org/10.1021/jp9920491

Vancouver

Kaski J, Lantto P, Rantala TT, Schroderus J, Vaara J, Jokisaari J. Experimental and theoretical study of the spin-spin coupling tensors in methylsilane. Journal of Physical Chemistry A. 1999 joulu 2;103(48):9669-9677. https://doi.org/10.1021/jp9920491

Author

Kaski, Jaakko ; Lantto, Perttu ; Rantala, Tapio T. ; Schroderus, Jyrki ; Vaara, Juha ; Jokisaari, Jukka. / Experimental and theoretical study of the spin-spin coupling tensors in methylsilane. Julkaisussa: Journal of Physical Chemistry A. 1999 ; Vuosikerta 103, Nro 48. Sivut 9669-9677.

Bibtex - Lataa

@article{446d60f657c44a779e6701a8a7f9a81a,
title = "Experimental and theoretical study of the spin-spin coupling tensors in methylsilane",
abstract = "The experimental and theoretical 13C-29Si spin-spin coupling tensors, 1JCsi, are reported for methylsilane, 13CH3 29SiH3. The experiments are performed by applying the liquid crystal NMR (LC NMR) method. The data obtained by dissolving CH3SiH3 in nematic phases of two LC's is analyzed by taking into account harmonic and anharmonic vibrations, internal rotation, and solvent-induced anisotropic deformation of the molecule. The necessary parameters describing the relaxation of the molecular geometry during the internal rotation, as well as the harmonic force field, are produced theoretically with semiempirical (AM1 and PM3) and ab initio (MP2) calculations. A quantum mechanical approach has been taken to treat the effects arising from internal rotation. All the J tensors are determined theoretically by ab initio MCSCF linear response calculations. The theoretical and experimental J coupling anisotropies, Δ1JCsi = -59.3 Hz and -89 ± 10 Hz, respectively, are in fair mutual agreement. These results indicate that the indirect contribution has to be taken into account when experimental 1DCsi exp couplings are to be applied to the determination of molecular geometry and orientation. The theoretically determined J tensors are found to be qualitatively similar to what was found in our previous calculations for ethane, which suggests that the indirect contributions can be partially corrected for by transferring the corresponding J tensors from a model molecule to another.",
author = "Jaakko Kaski and Perttu Lantto and Rantala, {Tapio T.} and Jyrki Schroderus and Juha Vaara and Jukka Jokisaari",
year = "1999",
month = "12",
day = "2",
doi = "10.1021/jp9920491",
language = "English",
volume = "103",
pages = "9669--9677",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "48",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - Experimental and theoretical study of the spin-spin coupling tensors in methylsilane

AU - Kaski, Jaakko

AU - Lantto, Perttu

AU - Rantala, Tapio T.

AU - Schroderus, Jyrki

AU - Vaara, Juha

AU - Jokisaari, Jukka

PY - 1999/12/2

Y1 - 1999/12/2

N2 - The experimental and theoretical 13C-29Si spin-spin coupling tensors, 1JCsi, are reported for methylsilane, 13CH3 29SiH3. The experiments are performed by applying the liquid crystal NMR (LC NMR) method. The data obtained by dissolving CH3SiH3 in nematic phases of two LC's is analyzed by taking into account harmonic and anharmonic vibrations, internal rotation, and solvent-induced anisotropic deformation of the molecule. The necessary parameters describing the relaxation of the molecular geometry during the internal rotation, as well as the harmonic force field, are produced theoretically with semiempirical (AM1 and PM3) and ab initio (MP2) calculations. A quantum mechanical approach has been taken to treat the effects arising from internal rotation. All the J tensors are determined theoretically by ab initio MCSCF linear response calculations. The theoretical and experimental J coupling anisotropies, Δ1JCsi = -59.3 Hz and -89 ± 10 Hz, respectively, are in fair mutual agreement. These results indicate that the indirect contribution has to be taken into account when experimental 1DCsi exp couplings are to be applied to the determination of molecular geometry and orientation. The theoretically determined J tensors are found to be qualitatively similar to what was found in our previous calculations for ethane, which suggests that the indirect contributions can be partially corrected for by transferring the corresponding J tensors from a model molecule to another.

AB - The experimental and theoretical 13C-29Si spin-spin coupling tensors, 1JCsi, are reported for methylsilane, 13CH3 29SiH3. The experiments are performed by applying the liquid crystal NMR (LC NMR) method. The data obtained by dissolving CH3SiH3 in nematic phases of two LC's is analyzed by taking into account harmonic and anharmonic vibrations, internal rotation, and solvent-induced anisotropic deformation of the molecule. The necessary parameters describing the relaxation of the molecular geometry during the internal rotation, as well as the harmonic force field, are produced theoretically with semiempirical (AM1 and PM3) and ab initio (MP2) calculations. A quantum mechanical approach has been taken to treat the effects arising from internal rotation. All the J tensors are determined theoretically by ab initio MCSCF linear response calculations. The theoretical and experimental J coupling anisotropies, Δ1JCsi = -59.3 Hz and -89 ± 10 Hz, respectively, are in fair mutual agreement. These results indicate that the indirect contribution has to be taken into account when experimental 1DCsi exp couplings are to be applied to the determination of molecular geometry and orientation. The theoretically determined J tensors are found to be qualitatively similar to what was found in our previous calculations for ethane, which suggests that the indirect contributions can be partially corrected for by transferring the corresponding J tensors from a model molecule to another.

U2 - 10.1021/jp9920491

DO - 10.1021/jp9920491

M3 - Article

VL - 103

SP - 9669

EP - 9677

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 48

ER -