First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride

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Standard

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium : tellurophene and divinyl telluride. / Rusakov, Yury Yu; Krivdin, Leonid B.; Østerstrøm, Freja From; Sauer, Stephan P. A.; Potapov, Vladimir A.; Amosova, Svetlana V.

I: Physical Chemistry Chemical Physics, Bind 15, Nr. 31, 2013, s. 13101-13107.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Rusakov, YY, Krivdin, LB, Østerstrøm, FF, Sauer, SPA, Potapov, VA & Amosova, SV 2013, 'First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride', Physical Chemistry Chemical Physics, bind 15, nr. 31, s. 13101-13107. https://doi.org/10.1039/c3cp51462e

APA

Rusakov, Y. Y., Krivdin, L. B., Østerstrøm, F. F., Sauer, S. P. A., Potapov, V. A., & Amosova, S. V. (2013). First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride. Physical Chemistry Chemical Physics, 15(31), 13101-13107. https://doi.org/10.1039/c3cp51462e

Vancouver

Rusakov YY, Krivdin LB, Østerstrøm FF, Sauer SPA, Potapov VA, Amosova SV. First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride. Physical Chemistry Chemical Physics. 2013;15(31):13101-13107. https://doi.org/10.1039/c3cp51462e

Author

Rusakov, Yury Yu ; Krivdin, Leonid B. ; Østerstrøm, Freja From ; Sauer, Stephan P. A. ; Potapov, Vladimir A. ; Amosova, Svetlana V. / First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium : tellurophene and divinyl telluride. I: Physical Chemistry Chemical Physics. 2013 ; Bind 15, Nr. 31. s. 13101-13107.

Bibtex

@article{41e07bb48a4b41b880b9a602c996d470,
title = "First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride",
abstract = "This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the {"}relativistic{"} Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while conformational averaging is of prime importance in the calculation of 125Te-1H spin-spin couplings. Based on the performed calculations at the SOPPA(CCSD) level, a marked stereospecificity of geminal and vicinal 125Te-1H spin-spin coupling constants originated in the orientational lone pair effect of tellurium has been established which opens a 20 new guideline in the organotellurium stereochemistry.",
keywords = "Faculty of Science, NMR Spectroscopy, Spin-spin coupling constant, relativistic effects, ab initio HF and DFT computations, Computational Chemistry, Quantum Chemistry, tellurium",
author = "Rusakov, {Yury Yu} and Krivdin, {Leonid B.} and {\O}sterstr{\o}m, {Freja From} and Sauer, {Stephan P. A.} and Potapov, {Vladimir A.} and Amosova, {Svetlana V.}",
year = "2013",
doi = "10.1039/c3cp51462e",
language = "English",
volume = "15",
pages = "13101--13107",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "31",

}

RIS

TY - JOUR

T1 - First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium

T2 - tellurophene and divinyl telluride

AU - Rusakov, Yury Yu

AU - Krivdin, Leonid B.

AU - Østerstrøm, Freja From

AU - Sauer, Stephan P. A.

AU - Potapov, Vladimir A.

AU - Amosova, Svetlana V.

PY - 2013

Y1 - 2013

N2 - This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while conformational averaging is of prime importance in the calculation of 125Te-1H spin-spin couplings. Based on the performed calculations at the SOPPA(CCSD) level, a marked stereospecificity of geminal and vicinal 125Te-1H spin-spin coupling constants originated in the orientational lone pair effect of tellurium has been established which opens a 20 new guideline in the organotellurium stereochemistry.

AB - This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while conformational averaging is of prime importance in the calculation of 125Te-1H spin-spin couplings. Based on the performed calculations at the SOPPA(CCSD) level, a marked stereospecificity of geminal and vicinal 125Te-1H spin-spin coupling constants originated in the orientational lone pair effect of tellurium has been established which opens a 20 new guideline in the organotellurium stereochemistry.

KW - Faculty of Science

KW - NMR Spectroscopy

KW - Spin-spin coupling constant

KW - relativistic effects

KW - ab initio HF and DFT computations

KW - Computational Chemistry

KW - Quantum Chemistry

KW - tellurium

U2 - 10.1039/c3cp51462e

DO - 10.1039/c3cp51462e

M3 - Journal article

C2 - 23824065

VL - 15

SP - 13101

EP - 13107

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 31

ER -

ID: 45880597