Table 2.
Calculated HOMO-LUMO gap, λmaxfrom UV-visible spectra and frequencies from IR spectra, experimental BCF andpredicted BCF of PCBs
| S.N. | aµ | DihedralAngle (˚) | HOMO-LUMOgap | λmax (nm) | υ(C=C) | υ(C-H) | LogBCFexp | LogBCFpre | | | 1 | 0 | 00.0 | 3.575 | 197.10 | 1624.70 | 3140.04 | 2.64 | 3.68 | | | 2 | 2.005 | 00.1 | 3.434 | 196.39 | 1606.57 | 3145.50 | 2.77 | 4.26 | | | 3 | 3.141 | 01.0 | 3.382 | 202.25 | 1616.22 | 3140.76 | 3.38 | 3.96 | | | 4 | 2.667 | 00.0 | 3.502 | 267.23 | 1619.22 | 3130.48 | 4.11 | 3.96 | | | 5 | 3.442 | 00.0 | 3.498 | 200.85 | 1614.34 | 3140.96 | 3.80 | 4.02 | | | 6 | 2.076 | 00.1 | 3.430 | 269.65 | 1618.81 | 3140.01 | 3.55 | 3.98 | | | 7 | 2.713 | 00.1 | 3.407 | 203.06 | 1615.16 | 3149.25 | 3.57 | 3.99 | | | 8 | 0.789 | 00.1 | 3.485 | 268.25 | 1619.06 | 3131.92 | 3.89 | 3.97 | | | 9 | 2.414 | 00.1 | 3.523 | 265.96 | 1621.11 | 3147.59 | 3.78 | 3.90 | | | 10 | 0 | 00.1 | 3.308 | 195.92 | 1619.05 | 3145.20 | 3.28 | 3.86 | | | 11 | 1.770 | 79.5 | 4.141 | 201.65 | 1605.50 | 3146.56 | 4.11 | 4.30 | | | 12 | 1.295 | 00.1 | 3.291 | 203.88 | 1610.64 | 3149.07 | 4.20 | 4.14 | | | 13 | 2.200 | 00.2 | 3.385 | 272.08 | 1616.19 | 3128.25 | 4.26 | 4.06 | | | 14 | 1.168 | 00.2 | 3.346 | 203.60 | 1608.41 | 3148.91 | 4.23 | 4.21 | | | 15 | 3.668 | 79.6 | 4.235 | 206.27 | 1593.71 | 3147.98 | 4.23 | 4.68 | | | 16 | 2.875 | 82.2 | 4.214 | 201.72 | 1596.50 | 3144.20 | 4.84 | 4.59 | | | 17 | 2.024 | 66.5 | 3.935 | 200.84 | 1593.87 | 3140.01 | 4.85 | 4.67 | | | 18 | 2.845 | 67.6 | 3.929 | 201.60 | 1602.06 | 3135.16 | 5.00 | 4.41 | | | 19 | 1.376 | 69.9 | 3.931 | 202.63 | 1590.19 | 3148.04 | 4.84 | 4.79 | | | 20 | 0.409 | 66.6 | 3.857 | 204.80 | 1592.16 | 3149.73 | 4.63 | 4.73 | | | 21 | 0.011 | 88.7 | 4.382 | 201.33 | 1592.50 | 3136.28 | 3.85 | 4.71 | | | 22 | 2.050 | 61.5 | 3.777 | 198.69 | 1566.72 | 3140.25 | 4.60 | 5.54 | | | 23 | 2.204 | 01.3 | 3.312 | 203.33 | 1586.12 | 3138.84 | 4.77 | 4.92 | | | 24 | 2.542 | 00.3 | 3.250 | 199.84 | 1593.95 | 3141.00 | 4.59 | 4.67 | | | 25 | 2.311 | 66.9 | 3.801 | 206.11 | 1575.61 | 3137.76 | 5.38 | 5.26 | | | 26 | 1.611 | 76.7 | 4.000 | 193.30 | 1595.52 | 3147.36 | 5.00 | 4.61 | | | 27 | 2.648 | 68.5 | 3.882 | 206.74 | 1581.51 | 3144.25 | 5.43 | 5.07 | | | 28 | 1.309 | 82.9 | 3.844 | 199.05 | 1579.30 | 3136.62 | 5.00 | 5.13 | | | 29 | 1.437 | 68.6 | 3.844 | 205.45 | 1580.67 | 3147.31 | 5.40 | 5.10 | | | 30 | 3.152 | 00.1 | 3.224 | 204.32 | 1599.48 | 3140.77 | 5.00 | 4.50 | | | 31 | 1.993 | 66.5 | 3.827 | 200.88 | 1557.65 | 3139.70 | 5.00 | 5.83 | | | 32 | 1.282 | 54.2 | 3.644 | 201.33 | 1582.02 | 3142.06 | 5.00 | 5.05 | | | 33 | 1.412 | 00.3 | 3.236 | 202.88 | 1583.90 | 3145.88 | 5.81 | 4.99 | | | 34 | 3.269 | 68.7 | 3.880 | 207.33 | 1573.75 | 3145.81 | 5.77 | 5.32 | | | 35 | 1.453 | 89.5 | 4.092 | 203.59 | 1572.80 | 3138.16 | 5.43 | 5.35 | | | 36* | 1.928 | 77.5 | 3.971 | 203.09 | 1594.98 | 3149.85 | 5.88 | 4.64 | | | 37* | 1.997 | 89.4 | 4.065 | 201.67 | 1589.35 | 3145.27 | 5.39 | 4.82 | | | 38* | 2.049 | 70.7 | 3.801 | 207.63 | 1588.52 | 3144.43 | 5.81 | 4.85 | | | 39* | 1.073 | 86.7 | 4.041 | 201.35 | 1573.32 | 3151.80 | 5.39 | 5.33 | | | 40* | 0.472 | 89.7 | 3.919 | 203.69 | 1591.80 | 3150.06 | 5.54 | 4.74 | | | 41* | 0.156 | 67.1 | 3.764 | 205.36 | 1580.26 | 3147.60 | 5.65 | 5.11 | | | 42* | 0.004 | 88.6 | 4.382 | 199.60 | 1576.88 | 3154.16 | 4.93 | 5.21 | | | 43* | 1.712 | 53.3 | 3.592 | 202.34 | 1597.45 | 3156.12 | 5.39 | 4.56 | | | 44* | 2.096 | 01.1 | 3.218 | 205.44 | 1589.29 | 3141.73 | 5.39 | 4.82 | | | 45* | 0.002 | 00.1 | 3.218 | 203.69 | 1591.99 | 3148.28 | 5.97 | 4.73 | | | 46 | 2.751 | 88.7 | 4.060 | 204.08 | 1577.59 | 3147.04 | 5.80 | 5.20 | | | 47 | 0.839 | 71.0 | 3.782 | 193.71 | 1585.90 | 3156.23 | 5.80 | 4.91 | | | 48 | 1.823 | 88.5 | 4.057 | 202.70 | 1579.03 | 3146.02 | 5.80 | 5.15 | | | 49 | 0.933 | 86.3 | 3.941 | 203.33 | 1583.34 | 3140.42 | 5.84 | 5.01 | | | 50 | 2.193 | 89.0 | 4.114 | 203.68 | 1579.67 | 3158.18 | 5.80 | 5.13 | | | 51 | 1.833 | 66.1 | 3.753 | 202.97 | 1588.30 | 3145.37 | 5.84 | 4.85 | | | 52 | 1.101 | 69.4 | 3.744 | 210.02 | 1559.00 | 3145.42 | 5.81 | 5.80 | | | 53 | 1.956 | 88.7 | 3.995 | 206.24 | 1581.33 | 3142.83 | 5.92 | 5.08 | | | 54 | 1.529 | 85.5 | 3.961 | 205.78 | 1572.92 | 3144.99 | 5.92 | 5.35 | | | 55 | 0.875 | 79.2 | 3.782 | 207.12 | 1575.95 | 3149.12 | 5.88 | 5.25 | | | 56 | 0.002 | 89.8 | 3.937 | 205.93 | 1535.66 | 3167.46 | 5.82 | 6.54 | | | 57 | 0.915 | 87.1 | 3.866 | 207.30 | 1543.14 | 3146.68 | 5.71 | 6.30 | | | 58 | 0.006 | 82.2 | 3.791 | 207.22 | 1532.86 | 0.00 | 5.44 | 6.63 | | | aDipole moment of the compound, *compounds involved in test set | |
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