《Table 1 Calculated values of dipole moment of systems 1a-6a》

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《几种氮氧自由基衍生物结构和非线性光学性质的理论计算研究（英文）》

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×10-30 C·m

Compounds designed herein named 1a，2a，3a，4a，5a，and 6aare all shown in Figure 1.The symmetry is in common C1and the benzene ring centre is the location of the xz plane of the coordinates.The notably different substituents revealed small influences on the parent compound NN structure，therefore the calculated results are not listed completely herein，and the optimized values of system1acompared with experiments results are listed in Table 2.The calculated parameters of 1aon the UB3LYP/6-311+G（d，p）method well accord with experimental ones.And the bond lengths calculated are of 0.000 5to 0.005nm difference from that of experiments，and the angle values computed herein are a little bit larger（about 2.47°at most），C（4）—C（3）—C（23）—N（35）the greatly important dihedral angle calculated herein is 172.19°，which is only 3°larger than the experimental ones.The computation method selected is reliable according to results above.As shown in Table 1calculated total absolute values of dipole moment（μ0）of systems 1a-6aare in the following regulation:6a>5a>2a>3a>1a>4a，which are consistent with polarizing effect and transforming feasibility of different substituents.