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SUPPLEMENTARY INFORMATION Relating Nucleus Independent Chemical Shifts with Integrated Current Density Strengths†

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SUPPLEMENTARY INFORMATION Relating Nucleus Independent Chemical Shifts with Integrated Current Density Strengths† Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2021 SUPPLEMENTARY INFORMATION Relating nucleus independent chemical shifts with integrated current density strengths† Slavko Radenković* and Slađana Đorđević University of Kragujevac, Faculty of Science, P. O. Box 60, 34000 Kragujevac, Serbia *Corresponding authors: [email protected] S1 a) b) Fig. S1 Integrated bond current strengths in 1,2,4-triazine (a) and 2,4-diazafuran (b). 퐽total values are given in black, 퐽휋 in blue, and 퐽휎 in red. S2 Table S1 Calculated NICSiso aromaticity indices for different hights above the ring plane of the studied molecules. molecule NICSiso(0) NICSiso(0.25) NICSiso(0.5) NICSiso(0.75) NICSiso(1) NICSiso(1.25) NICSiso(1.5) NICSiso(1.75) benzene -8.13 -8.76 -9.94 -10.49 -10.01 -8.84 -7.43 -6.07 pyridine -6.81 -7.67 -9.33 -10.28 -9.99 -8.86 -7.43 -6.04 1,2-diazine -5.52 -6.26 -8.63 -10.17 -9.77 -9.17 -7.72 -5.88 1,3-diazine -5.20 -6.59 -8.65 -9.91 -10.06 -8.68 -7.26 -6.16 1,4-diazine -5.07 -6.35 -8.62 -10.08 -10.20 -9.02 -7.58 -6.28 1,2,3-triazine -4.03 -5.30 -8.20 -10.15 -9.34 -9.35 -7.87 -5.56 1,2,4-triazine -3.35 -4.82 -7.75 -9.77 -10.04 -9.09 -7.67 -6.23 1,3,5-triazine -3.84 -5.30 -7.80 -9.36 -10.35 -8.29 -6.90 -6.38 1,2,3,4-tetrazine -1.89 -3.75 -7.30 -9.81 -9.87 -9.42 -7.95 -6.09 1,2,3,5-tetrazine -1.29 -3.62 -7.07 -9.45 -10.14 -8.95 -7.53 -6.38 1,2,4,5-tetrazine -1.97 -3.14 -6.88 -9.55 -10.32 -9.29 -7.86 -6.45 pentazine 0.09 -2.02 -6.25 -9.30 -10.07 -9.27 -7.84 -6.35 hexazine 2.36 -0.11 -5.12 -8.86 -10.03 -9.38 -7.96 -6.43 furan -11.97 -12.05 -11.87 -10.90 -9.28 -7.50 -5.91 -4.60 thiophene -13.43 -13.51 -13.33 -12.38 -10.77 -8.95 -7.25 -5.80 pyrrole -13.75 -13.73 -13.33 -12.11 -10.27 -8.30 -6.57 -5.15 2-azafuran -12.35 -12.69 -12.96 -12.18 -10.47 -8.47 -6.64 -5.14 2-azathiophene -13.66 -13.87 -13.92 -13.09 -11.45 -9.52 -7.69 -6.12 2-azapyrrole -13.88 -14.12 -14.15 -13.13 -11.23 -9.10 -7.17 -5.58 3-azafuran -12.15 -12.41 -12.53 -11.66 -9.97 -8.07 -6.35 -4.94 3-azathiophene -13.53 -13.86 -14.14 -13.44 -11.80 -9.82 -7.93 -6.31 3-azapyrrole -13.61 -13.80 -13.75 -12.71 -10.86 -8.82 -6.98 -5.47 2,3-diazafuran -12.83 -13.39 -14.01 -13.36 -11.57 -9.40 -7.39 -5.72 2,3-diazathiophene -13.66 -14.22 -14.96 -14.59 -13.04 -10.95 -8.86 -7.02 2,3-diazapyrrole -13.93 -14.40 -14.84 -14.06 -12.17 -9.94 -7.86 -6.12 2,4-diazafuran -13.14 -13.58 -13.95 -13.09 -11.19 -9.00 -7.03 -5.43 2,4-diazathiophene -14.62 -14.97 -15.23 -14.40 -12.56 -10.38 -8.32 -6.58 2,4-diazapyrrole -14.05 -14.44 -14.72 -13.77 -11.80 -9.55 -7.51 -5.84 2,5-diazafuran -13.30 -13.89 -14.56 -13.90 -12.03 -9.75 -7.63 -5.87 2,5-diazathiophene -14.86 -15.17 -15.39 -14.59 -12.81 -10.65 -8.57 -6.79 2,5-diazapyrrole -14.51 -14.98 -15.41 -14.55 -12.57 -10.23 -8.05 -6.24 3,4-diazafuran -12.39 -12.81 -13.19 -12.42 -10.66 -8.64 -6.80 -5.28 3,4-diazathiophene -14.41 -14.89 -15.42 -14.77 -12.99 -10.78 -8.66 -6.85 3,4-diazapyrrole -13.40 -13.81 -14.18 -13.37 -11.53 -9.39 -7.42 -5.80 2,3,4-triazafuran -13.78 -14.43 -14.97 -13.87 -11.59 -9.13 -7.01 -5.34 2,3,4-triazathiophene -15.41 -16.07 -16.78 -15.99 -13.89 -11.37 -9.02 -7.05 2,3,4-triazapyrrole -14.26 -15.16 -16.18 -15.36 -13.06 -10.42 -8.08 -6.19 2,3,5-triazafuran -15.12 -15.88 -16.59 -15.51 -13.05 -10.32 -7.92 -6.03 2,3,5-triazathiophene -15.33 -16.01 -16.81 -16.17 -14.16 -11.65 -9.27 -7.27 2,3,5-triazapyrrole -14.41 -15.36 -16.48 -15.72 -13.42 -10.72 -8.31 -6.37 tetraazafuran -18.21 -18.85 -19.13 -17.43 -14.43 -11.31 -8.64 -6.54 tetraazathiophene -18.60 -19.33 -20.06 -19.06 -16.55 -13.52 -10.68 -8.28 tetraazapyrrole -16.56 -17.67 -18.90 -17.92 -15.22 -12.14 -9.38 -7.15 S3 Table S2 Calculated NICSzz aromaticity indices for different hights above the ring plane of the studied molecules. molecule NICSzz(0) NICSzz(0.25) NICSzz(0.5) NICSzz(0.75) NICSzz(1) NICSzz(1.25) NICSzz(1.5) NICSzz(1.75) benzene -16.08 -18.70 -24.25 -28.64 -29.78 -28.06 -24.78 -21.03 pyridine -14.85 -17.66 -23.57 -28.12 -29.17 -27.28 -23.87 -20.08 1,2-diazine -12.73 -16.41 -22.89 -27.78 -28.02 -26.85 -23.32 -18.96 1,3-diazine -14.42 -15.76 -22.09 -26.91 -29.09 -26.10 -22.69 -19.43 1,4-diazine -13.30 -17.40 -23.61 -28.22 -28.86 -26.93 -23.31 -19.48 1,2,3-triazine -9.35 -15.07 -22.15 -27.38 -26.21 -26.34 -22.70 -17.64 1,2,4-triazine -11.48 -14.82 -21.73 -26.89 -28.01 -25.93 -22.36 -18.54 1,3,5-triazine -11.64 -12.64 -19.52 -24.81 -28.48 -24.47 -21.20 -18.83 1,2,3,4-tetrazine -8.19 -13.00 -20.68 -26.36 -26.69 -25.49 -21.86 -17.56 1,2,3,5-tetrazine -9.08 -11.89 -19.53 -25.27 -27.50 -24.75 -21.27 -17.98 1,2,4,5-tetrazine -9.26 -12.79 -20.46 -26.18 -27.61 -25.42 -21.81 -18.03 pentazine -5.37 -9.54 -18.13 -24.56 -26.24 -24.32 -20.81 -17.09 hexazine -0.05 -4.82 -14.65 -22.16 -24.48 -22.91 -19.63 -16.09 furan -10.26 -14.09 -21.62 -26.59 -27.07 -24.51 -20.79 -17.07 thiophene -13.81 -17.46 -24.97 -30.52 -31.69 -29.42 -25.53 -21.33 pyrrole -14.04 -18.03 -25.84 -30.91 -31.17 -28.14 -23.86 -19.58 2-azafuran -14.24 -17.98 -25.04 -29.17 -28.73 -25.43 -21.22 -17.21 2-azathiophene -17.10 -20.57 -27.54 -32.30 -32.65 -29.75 -25.44 -21.03 2-azapyrrole -16.70 -20.66 -28.20 -32.66 -32.22 -28.62 -23.96 -19.47 3-azafuran -13.22 -16.95 -24.09 -28.44 -28.25 -25.15 -21.06 -17.11 3-azathiophene -17.04 -20.59 -27.72 -32.58 -32.97 -30.06 -25.74 -21.28 3-azapyrrole -16.20 -20.14 -27.68 -32.21 -31.87 -28.35 -23.75 -19.31 2,3-diazafuran -19.98 -23.46 -29.73 -32.72 -31.13 -26.93 -22.10 -17.69 2,3-diazathiophene -22.82 -26.16 -32.59 -36.35 -35.57 -31.68 -26.65 -21.77 2,3-diazapyrrole -21.31 -25.12 -32.08 -35.58 -34.12 -29.70 -24.49 -19.67 2,4-diazafuran -18.61 -22.04 -28.31 -31.48 -30.21 -26.29 -21.66 -17.39 2,4-diazathiophene -22.17 -25.34 -31.48 -35.15 -34.49 -30.82 -26.00 -21.28 2,4-diazapyrrole -19.59 -23.38 -30.41 -34.18 -33.07 -28.97 -23.98 -19.31 2,5-diazafuran -20.67 -24.10 -30.24 -33.04 -31.31 -27.02 -22.14 -17.71 2,5-diazathiophene -23.59 -26.63 -32.49 -35.87 -34.98 -31.12 -26.17 -21.37 2,5-diazapyrrole -21.47 -25.24 -32.14 -35.63 -34.18 -29.77 -24.56 -19.73 3,4-diazafuran -17.03 -20.54 -27.07 -30.57 -29.56 -25.84 -21.35 -17.17 3,4-diazathiophene -23.11 -26.34 -32.54 -36.12 -35.29 -31.43 -26.47 -21.64 3,4-diazapyrrole -19.31 -23.12 -30.22 -34.04 -32.94 -28.83 -23.85 -19.20 2,3,4-triazafuran -22.48 -26.03 -32.10 -34.31 -31.82 -26.93 -21.72 -17.16 2,3,4-triazathiophene -28.44 -31.51 -37.02 -39.38 -37.24 -32.36 -26.75 -21.58 2,3,4-triazapyrrole -24.70 -29.28 -37.11 -40.11 -37.27 -31.50 -25.34 -19.96 2,3,5-triazafuran -29.73 -32.99 -38.18 -39.17 -35.44 -29.54 -23.58 -18.50 2,3,5-triazathiophene -32.32 -35.24 -40.36 -42.17 -39.38 -33.88 -27.78 -22.25 2,3,5-triazapyrrole -27.50 -31.93 -39.40 -41.94 -38.65 -32.49 -26.03 -20.44 tetraazafuran -39.34 -41.78 -44.97 -43.76 -38.31 -31.28 -24.64 -19.14 tetraazathiophene -43.91 -46.10 -49.31 -48.75 -43.88 -36.85 -29.73 -23.56 tetraazapyrrole -36.55 -40.62 -46.83 -47.46 -42.32 -34.78 -27.43 -21.29 S4 Table S3 Calculated NICSπ,iso aromaticity indices for different hights above the ring plane of the studied molecules.
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