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表2 芳香族化合物不同计算和处理方法的化学位移及B3LYP/6-311G**水平的Mulliken电荷

元素 b-b b-m 标I 标II exp. [24] 电荷 元素 b-b b-m 标I 标II exp. [24] 电荷 苯 苯酚 1/3C 131.83 146.98 127.33 128.77 128.36 ?0.10 1/3C 127.44 131.75 123.02 115.94 115.48 ?0.13 2C 131.83 146.98 127.33 128.77 128.36 ?0.10 2C 163.47 176.20 158.35 153.29 155.02 0.15 4/6C 131.83 146.98 127.33 128.77 128.36 ?0.10 4/6C 132.66 148.88 128.14 129.45 129.79 ?0.10 5C 131.83 146.98 127.33 128.77 128.36 ?0.10 5C 127.75 137.54 123.33 120.80 121.09 ?0.10 7/8H 7.39 8.43 7.33 7.47 7.34 0.10 7/8H 7.22 7.37 7.16 6.59 6.84 0.09 9/11H 7.39 8.43 7.33 7.47 7.34 0.10 9/11H 7.33 8.17 7.26 7.27 7.24 0.10 10H 7.39 8.43 7.33 7.47 7.34 0.10 10H 7.13 7.13 7.07 6.98 6.93 0.09 12H 7.39 8.43 7.33 7.47 7.34 0.10 13H 2.11 4.35 2.15 4.00 5.35 0.25 苯胺 硝基苯 1/3C 115.61 142.02 123.26 113.97 115.07 ?0.08 1C 127.44 141.73 123.02 124.33 123.46 ?0.05 2C 152.74 173.96 155.78 145.53 146.51 0.10 2C 154.41 168.98 149.46 147.23 148.30 0.11 4/6C 132.92 155.38 134.61 129.48 129.26 ?0.10 3C 127.44 141.73 123.02 124.33 123.46 ?0.05 5C 120.40 144.62 124.25 118.53 118.39 ?0.11 4C 132.08 147.23 127.57 128.95 129.43 ?0.10 7/8H 6.51 179.14 161.95 6.68 6.67 0.08 5C 138.06 155.07 133.43 135.54 134.71 ?0.07 9/11H 7.12 19.56 17.95 7.21 7.14 0.09 6C 132.08 147.23 127.57 128.95 129.43 ?0.10 10H 6.63 8.02 7.04 6.81 6.75 0.09 7H 8.38 9.50 8.29 8.41 8.24 0.14 13H 2.78 8.36 7.25 3.31 3.54 0.20 8H 8.38 9.50 8.29 8.41 8.24 0.14 9H 7.51 8.50 7.44 7.55 7.55 0.11 10H 7.66 8.69 7.58 7.72 7.71 0.11 11H 7.51 8.50 7.44 7.55 7.55 0.11 苯甲醛 邻乙酰氧基苯甲酸 1C 137.15 146.66 132.54 128.47 129.68 ?0.05 1C 127.68 142.02 123.26 124.57 124.01 ?0.06 2C 140.34 156.50 135.67 136.74 136.47 ?0.18 2C 160.85 173.96 155.78 151.41 151.28 0.12 3C 131.03 152.92 126.54 133.73 129.68 ?0.02 3C 126.26 140.63 121.86 123.41 122.26 ?0.15 4C 132.34 147.45 127.83 129.14 128.98 ?0.10 4C 139.26 155.38 134.61 135.81 132.51 ?0.03 5C 137.83 153.61 133.21 134.31 134.43 ?0.07 5C 128.69 144.62 124.25 126.76 126.17 ?0.09 6C 132.10 147.27 127.59 125.63 128.98 ?0.10 6C 138.46 154.71 133.82 135.24 134.90 ?0.073 12C 191.28 212.17 185.61 183.53 192.28 0.23 11C 167.15 179.14 161.95 155.77 170.20 0.425 7H 7.61 8.74 7.54 7.76 7.87 0.10 12C 167.71 179.49 162.50 156.06 169.76 0.329 8H 8.26 9.31 8.18 8.25 7.87 0.11 13C 20.27 19.56 17.95 21.67 20.99 ?0.357 9H 7.55 8.50 7.48 7.55 7.51 0.11 7H 7.10 8.02 7.04 7.15 7.14 0.113 10H 7.59 8.63 7.52 7.67 7.61 0.11 8H 8.33 9.38 8.24 8.31 8.12 0.120 11H 7.56 8.74 7.49 7.71 7.51 0.10 9H 7.32 8.36 7.25 7.43 7.36 0.107 13H 10.12 10.99 9.50 9.68 10.00 0.06 10H 7.56 8.55 7.49 7.59 7.62 0.109 14H 5.77 7.05 5.74 6.31 11.00 0.251 15H 1.76 1.88 1.80 1.90 2.35 0.142