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15N-1H HMBC

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Kenneth K. Laali – One of the best experts on this subject based on the ideXlab platform.

  • Experimental and GIAO 15N NMR Study of Substituent Effects in 1H-Tetrazoles
    Journal of Organic Chemistry, 2012
    Co-Authors: Gopalakrishnan Aridoss, Chunqing Zhao, Gabriela L. Borosky, Kenneth K. Laali
    Abstract:

    A series of 1-aryl/alkyl-1H-1,2,3,4-tetrazoles, 5-substituted 1H-tetrazoles, and 1,5- and 2,5-disubstituted 1H-tetrazoles were studied by a combination of experimental NMR (natural abundance 15N, 15N/1H HMBC, and 13C) and computational GIAO-NMR techniques to explore substituent effects on 15N (and 13C) NMR chemical shifts in the tetrazole (TA) moiety. Computed 15N chemical shifts via GIAO-B3LYP/6-311+G(2d,p) calculations gave satisfactory results in comparison with experimental data. Whereas N-alkylation leads to large 15N chemical shift changes, changes in the N1-aryl derivatives bearing diverse substituent(s) are generally small except for polar ortho-substituents (COOH, NO2). Large Δδ15N values were computed in N1-aryl derivatives for p-COH2+ and p-OMeH+ as extreme examples of electron-withdrawing substituents on a TA moiety.

Gopalakrishnan Aridoss – One of the best experts on this subject based on the ideXlab platform.

  • Experimental and GIAO 15N NMR Study of Substituent Effects in 1H-Tetrazoles
    Journal of Organic Chemistry, 2012
    Co-Authors: Gopalakrishnan Aridoss, Chunqing Zhao, Gabriela L. Borosky, Kenneth K. Laali
    Abstract:

    A series of 1-aryl/alkyl-1H-1,2,3,4-tetrazoles, 5-substituted 1H-tetrazoles, and 1,5- and 2,5-disubstituted 1H-tetrazoles were studied by a combination of experimental NMR (natural abundance 15N, 15N/1H HMBC, and 13C) and computational GIAO-NMR techniques to explore substituent effects on 15N (and 13C) NMR chemical shifts in the tetrazole (TA) moiety. Computed 15N chemical shifts via GIAO-B3LYP/6-311+G(2d,p) calculations gave satisfactory results in comparison with experimental data. Whereas N-alkylation leads to large 15N chemical shift changes, changes in the N1-aryl derivatives bearing diverse substituent(s) are generally small except for polar ortho-substituents (COOH, NO2). Large Δδ15N values were computed in N1-aryl derivatives for p-COH2+ and p-OMeH+ as extreme examples of electron-withdrawing substituents on a TA moiety.

Paresh L Dhepe – One of the best experts on this subject based on the ideXlab platform.

Chunqing Zhao – One of the best experts on this subject based on the ideXlab platform.

  • Experimental and GIAO 15N NMR Study of Substituent Effects in 1H-Tetrazoles
    Journal of Organic Chemistry, 2012
    Co-Authors: Gopalakrishnan Aridoss, Chunqing Zhao, Gabriela L. Borosky, Kenneth K. Laali
    Abstract:

    A series of 1-aryl/alkyl-1H-1,2,3,4-tetrazoles, 5-substituted 1H-tetrazoles, and 1,5- and 2,5-disubstituted 1H-tetrazoles were studied by a combination of experimental NMR (natural abundance 15N, 15N/1H HMBC, and 13C) and computational GIAO-NMR techniques to explore substituent effects on 15N (and 13C) NMR chemical shifts in the tetrazole (TA) moiety. Computed 15N chemical shifts via GIAO-B3LYP/6-311+G(2d,p) calculations gave satisfactory results in comparison with experimental data. Whereas N-alkylation leads to large 15N chemical shift changes, changes in the N1-aryl derivatives bearing diverse substituent(s) are generally small except for polar ortho-substituents (COOH, NO2). Large Δδ15N values were computed in N1-aryl derivatives for p-COH2+ and p-OMeH+ as extreme examples of electron-withdrawing substituents on a TA moiety.

Gabriela L. Borosky – One of the best experts on this subject based on the ideXlab platform.

  • Experimental and GIAO 15N NMR Study of Substituent Effects in 1H-Tetrazoles
    Journal of Organic Chemistry, 2012
    Co-Authors: Gopalakrishnan Aridoss, Chunqing Zhao, Gabriela L. Borosky, Kenneth K. Laali
    Abstract:

    A series of 1-aryl/alkyl-1H-1,2,3,4-tetrazoles, 5-substituted 1H-tetrazoles, and 1,5- and 2,5-disubstituted 1H-tetrazoles were studied by a combination of experimental NMR (natural abundance 15N, 15N/1H HMBC, and 13C) and computational GIAO-NMR techniques to explore substituent effects on 15N (and 13C) NMR chemical shifts in the tetrazole (TA) moiety. Computed 15N chemical shifts via GIAO-B3LYP/6-311+G(2d,p) calculations gave satisfactory results in comparison with experimental data. Whereas N-alkylation leads to large 15N chemical shift changes, changes in the N1-aryl derivatives bearing diverse substituent(s) are generally small except for polar ortho-substituents (COOH, NO2). Large Δδ15N values were computed in N1-aryl derivatives for p-COH2+ and p-OMeH+ as extreme examples of electron-withdrawing substituents on a TA moiety.