高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (11): 2477.doi: 10.7503/cjcu20180530
收稿日期:
2018-07-27
出版日期:
2018-11-10
发布日期:
2018-09-29
作者简介:
联系人简介: 王宝山, 男, 博士, 教授, 博士生导师, 主要从事量子化学与分子设计研究. E-mail: 基金资助:
HOU Hua1, YU Xiaojuan1, ZHOU Wenjun2, LUO Yunbai1, WANG Baoshan1,*()
Received:
2018-07-27
Online:
2018-11-10
Published:
2018-09-29
Contact:
WANG Baoshan
E-mail:baoshan@whu.edu.cn
Supported by:
摘要:
提出了一种全新的构效关系模型, 基于中性分子的静电势参数, 包括总表面积、 正负静电势的分离度、 局域极性、 分子密度及约化正静电势面积等具有明确物理意义的描述符, 直接获得各种类型气体的介电强度. 研究结果表明, 理论值与实验值的平均绝对偏差仅为0.06, 且相关系数达到0.993. 基于构效关系模型, 分析了气体的宏观介电强度受微观电子结构影响的规律, 发现了提高气体介电强度的分子设计思路.
中图分类号:
TrendMD:
侯华, 余小娟, 周文俊, 罗运柏, 王宝山. 绝缘气体介电强度的构效关系. 高等学校化学学报, 2018, 39(11): 2477.
HOU Hua, YU Xiaojuan, ZHOU Wenjun, LUO Yunbai, WANG Baoshan. Theoretical Investigations on the Structure-activity Relationship to the Dielectric Strength of the Insulation Gases†. Chem. J. Chinese Universities, 2018, 39(11): 2477.
Species | CAS registry | As/nm2 | ν | Π/eV | ρ/(g·cm-3) | Er,cal | ||
---|---|---|---|---|---|---|---|---|
H2 | 1333-74-0 | 0.336 | 6.635 | 0.131 | 0.180 | 0.208 | 0.16 | 0.22 |
O2 | 7782-44-7 | 0.506 | 1.400 | 0.091 | 1.624 | 0.296 | 0.34 | 0.33 |
N2 | 7727-37-9 | 0.542 | 44.973 | 0.173 | 1.265 | 0.350 | 0.35 | 0.38 |
N2O | 10024-97-2 | 0.666 | 182.831 | 0.430 | 1.541 | 0.342 | 0.40 | 0.46 |
CO | 630-08-0 | 0.545 | 94.462 | 0.261 | 1.254 | 0.317 | 0.34 | 0.40 |
CO2 | 124-38-9 | 0.647 | 207.724 | 0.532 | 1.591 | 0.301 | 0.27 | 0.35 |
OCS | 463-58-1 | 0.819 | 215.830 | 0.277 | 1.546 | 0.518 | 0.93 | 0.90 |
SF6 | 2551-62-4 | 1.034 | 0.140 | 0.087 | 2.777 | 0.733 | 0.99 | 1.00 |
CH4 | 74-82-8 | 0.602 | 9.208 | 0.126 | 0.624 | 0.346 | 0.37 | 0.43 |
CH3Cl | 74-87-3 | 0.816 | 192.564 | 0.558 | 1.299 | 0.410 | 0.33 | 0.32 |
CH3Br | 74-83-9 | 0.882 | 196.293 | 0.525 | 2.181 | 0.429 | 0.49 | 0.45 |
CH2F2 | 75-10-5 | 0.712 | 313.110 | 0.701 | 1.676 | 0.320 | 0.33 | 0.27 |
CH2Cl2 | 75-09-2 | 1.014 | 194.823 | 0.481 | 1.634 | 0.402 | 0.69 | 0.68 |
CHF2Cl | 75-45-6 | 0.914 | 152.353 | 0.450 | 1.945 | 0.345 | 0.51 | 0.42 |
CHFCl2 | 75-43-4 | 1.057 | 146.752 | 0.382 | 1.881 | 0.424 | 0.78 | 0.92 |
CF4 | 75-73-0 | 0.811 | 4.219 | 0.175 | 2.388 | 0.382 | 0.49 | 0.42 |
CF3Cl | 75-72-9 | 0.957 | 10.906 | 0.172 | 2.208 | 0.550 | 0.68 | 0.58 |
CF2Cl2 | 75-71-8 | 1.095 | 38.548 | 0.176 | 2.108 | 0.576 | 0.91 | 0.99 |
CF3Br | 75-63-8 | 1.023 | 20.324 | 0.187 | 2.864 | 0.517 | 0.78 | 0.75 |
CH3CF3 | 420-46-2 | 0.977 | 170.332 | 0.564 | 1.745 | 0.425 | 0.43 | 0.41 |
CH3CHCl2 | 75-34-3 | 1.204 | 214.009 | 0.461 | 1.497 | 0.544 | 1.01 | 1.01 |
C2F6 | 76-16-4 | 1.118 | 3.519 | 0.144 | 2.427 | 0.638 | 0.92 | 0.80 |
CF3CF2Cl | 76-15-3 | 1.241 | 9.646 | 0.158 | 2.314 | 0.633 | 1.05 | 1.04 |
F2C=CFCl | 79-38-9 | 1.103 | 76.028 | 0.251 | 2.089 | 0.557 | 0.89 | 0.72 |
CF3CH=CH2 | 677-21-4 | 1.114 | 223.217 | 0.494 | 1.674 | 0.501 | 0.87 | 0.80 |
CF3CF=CF2 | 116-15-4 | 1.261 | 55.424 | 0.296 | 2.291 | 0.609 | 0.95 | 0.94 |
CF2=CF—CF=CF2 | 685-63-2 | 1.401 | 89.157 | 0.315 | 2.184 | 0.586 | 1.18 | 1.20 |
c-C6F10 | 355-75-9 | 1.786 | 14.075 | 0.220 | 2.428 | 0.892 | 1.80 | 1.90 |
c-C4F8 | 115-25-3 | 1.472 | 5.602 | 0.241 | 2.437 | 0.605 | 1.18 | 1.25 |
c-C6F12 | 355-68-0 | 1.856 | 0.910 | 0.107 | 2.553 | 1.304 | 2.33 | 2.35 |
c-CF3(C4F6)CF3 | 1583-97-7 | 1.935 | 7.545 | 0.176 | 2.512 | 1.063 | 2.19 | 2.30 |
CF3OCF3 | 1479-49-8 | 1.214 | 8.963 | 0.163 | 2.442 | 0.601 | 1.01 | 1.00 |
c-CF3(C2F2O)CF3 | 117642-58-7 | 1.590 | 33.769 | 0.221 | 2.406 | 0.793 | 1.53 | 1.60 |
HC≡CH | 74-86-2 | 0.672 | 304.742 | 0.534 | 0.858 | 0.306 | 0.57 | 0.60 |
SO2F2 | 2699-79-8 | 0.922 | 186.140 | 0.383 | 2.303 | 0.543 | 0.79 | 0.73 |
CF3SO2F | 335-05-7 | 1.230 | 216.863 | 0.346 | 2.349 | 0.782 | 1.36 | 1.45 |
CH3CN | 75-05-8 | 0.851 | 532.756 | 0.892 | 1.021 | 0.470 | 0.77 | 0.80 |
CF3CN | 353-85-5 | 1.013 | 366.065 | 0.334 | 1.931 | 0.706 | 1.53 | 1.50 |
C2F5CN | 422-04-8 | 1.304 | 297.109 | 0.257 | 2.110 | 0.940 | 1.88 | 2.00 |
C3F7CN | 375-00-8 | 1.565 | 280.934 | 0.230 | 2.219 | 1.142 | 2.32 | 2.40 |
i-C3F7CN | 42532-60-5 | 1.548 | 245.345 | 0.218 | 2.227 | 1.138 | 2.22 | 2.20 |
i-C3F7COCF3 | 756-12-7 | 1.812 | 165.640 | 0.210 | 2.428 | 1.045 | 2.38 | 2.10 |
i-C3F7COC2F5 | 756-13-8 | 2.090 | 125.727 | 0.184 | 2.449 | 1.201 | 2.85 | 2.80 |
Table 1 GIPF parameters and dielectric strengths for a total of 43 insulation gaseous molecules
Species | CAS registry | As/nm2 | ν | Π/eV | ρ/(g·cm-3) | Er,cal | ||
---|---|---|---|---|---|---|---|---|
H2 | 1333-74-0 | 0.336 | 6.635 | 0.131 | 0.180 | 0.208 | 0.16 | 0.22 |
O2 | 7782-44-7 | 0.506 | 1.400 | 0.091 | 1.624 | 0.296 | 0.34 | 0.33 |
N2 | 7727-37-9 | 0.542 | 44.973 | 0.173 | 1.265 | 0.350 | 0.35 | 0.38 |
N2O | 10024-97-2 | 0.666 | 182.831 | 0.430 | 1.541 | 0.342 | 0.40 | 0.46 |
CO | 630-08-0 | 0.545 | 94.462 | 0.261 | 1.254 | 0.317 | 0.34 | 0.40 |
CO2 | 124-38-9 | 0.647 | 207.724 | 0.532 | 1.591 | 0.301 | 0.27 | 0.35 |
OCS | 463-58-1 | 0.819 | 215.830 | 0.277 | 1.546 | 0.518 | 0.93 | 0.90 |
SF6 | 2551-62-4 | 1.034 | 0.140 | 0.087 | 2.777 | 0.733 | 0.99 | 1.00 |
CH4 | 74-82-8 | 0.602 | 9.208 | 0.126 | 0.624 | 0.346 | 0.37 | 0.43 |
CH3Cl | 74-87-3 | 0.816 | 192.564 | 0.558 | 1.299 | 0.410 | 0.33 | 0.32 |
CH3Br | 74-83-9 | 0.882 | 196.293 | 0.525 | 2.181 | 0.429 | 0.49 | 0.45 |
CH2F2 | 75-10-5 | 0.712 | 313.110 | 0.701 | 1.676 | 0.320 | 0.33 | 0.27 |
CH2Cl2 | 75-09-2 | 1.014 | 194.823 | 0.481 | 1.634 | 0.402 | 0.69 | 0.68 |
CHF2Cl | 75-45-6 | 0.914 | 152.353 | 0.450 | 1.945 | 0.345 | 0.51 | 0.42 |
CHFCl2 | 75-43-4 | 1.057 | 146.752 | 0.382 | 1.881 | 0.424 | 0.78 | 0.92 |
CF4 | 75-73-0 | 0.811 | 4.219 | 0.175 | 2.388 | 0.382 | 0.49 | 0.42 |
CF3Cl | 75-72-9 | 0.957 | 10.906 | 0.172 | 2.208 | 0.550 | 0.68 | 0.58 |
CF2Cl2 | 75-71-8 | 1.095 | 38.548 | 0.176 | 2.108 | 0.576 | 0.91 | 0.99 |
CF3Br | 75-63-8 | 1.023 | 20.324 | 0.187 | 2.864 | 0.517 | 0.78 | 0.75 |
CH3CF3 | 420-46-2 | 0.977 | 170.332 | 0.564 | 1.745 | 0.425 | 0.43 | 0.41 |
CH3CHCl2 | 75-34-3 | 1.204 | 214.009 | 0.461 | 1.497 | 0.544 | 1.01 | 1.01 |
C2F6 | 76-16-4 | 1.118 | 3.519 | 0.144 | 2.427 | 0.638 | 0.92 | 0.80 |
CF3CF2Cl | 76-15-3 | 1.241 | 9.646 | 0.158 | 2.314 | 0.633 | 1.05 | 1.04 |
F2C=CFCl | 79-38-9 | 1.103 | 76.028 | 0.251 | 2.089 | 0.557 | 0.89 | 0.72 |
CF3CH=CH2 | 677-21-4 | 1.114 | 223.217 | 0.494 | 1.674 | 0.501 | 0.87 | 0.80 |
CF3CF=CF2 | 116-15-4 | 1.261 | 55.424 | 0.296 | 2.291 | 0.609 | 0.95 | 0.94 |
CF2=CF—CF=CF2 | 685-63-2 | 1.401 | 89.157 | 0.315 | 2.184 | 0.586 | 1.18 | 1.20 |
c-C6F10 | 355-75-9 | 1.786 | 14.075 | 0.220 | 2.428 | 0.892 | 1.80 | 1.90 |
c-C4F8 | 115-25-3 | 1.472 | 5.602 | 0.241 | 2.437 | 0.605 | 1.18 | 1.25 |
c-C6F12 | 355-68-0 | 1.856 | 0.910 | 0.107 | 2.553 | 1.304 | 2.33 | 2.35 |
c-CF3(C4F6)CF3 | 1583-97-7 | 1.935 | 7.545 | 0.176 | 2.512 | 1.063 | 2.19 | 2.30 |
CF3OCF3 | 1479-49-8 | 1.214 | 8.963 | 0.163 | 2.442 | 0.601 | 1.01 | 1.00 |
c-CF3(C2F2O)CF3 | 117642-58-7 | 1.590 | 33.769 | 0.221 | 2.406 | 0.793 | 1.53 | 1.60 |
HC≡CH | 74-86-2 | 0.672 | 304.742 | 0.534 | 0.858 | 0.306 | 0.57 | 0.60 |
SO2F2 | 2699-79-8 | 0.922 | 186.140 | 0.383 | 2.303 | 0.543 | 0.79 | 0.73 |
CF3SO2F | 335-05-7 | 1.230 | 216.863 | 0.346 | 2.349 | 0.782 | 1.36 | 1.45 |
CH3CN | 75-05-8 | 0.851 | 532.756 | 0.892 | 1.021 | 0.470 | 0.77 | 0.80 |
CF3CN | 353-85-5 | 1.013 | 366.065 | 0.334 | 1.931 | 0.706 | 1.53 | 1.50 |
C2F5CN | 422-04-8 | 1.304 | 297.109 | 0.257 | 2.110 | 0.940 | 1.88 | 2.00 |
C3F7CN | 375-00-8 | 1.565 | 280.934 | 0.230 | 2.219 | 1.142 | 2.32 | 2.40 |
i-C3F7CN | 42532-60-5 | 1.548 | 245.345 | 0.218 | 2.227 | 1.138 | 2.22 | 2.20 |
i-C3F7COCF3 | 756-12-7 | 1.812 | 165.640 | 0.210 | 2.428 | 1.045 | 2.38 | 2.10 |
i-C3F7COC2F5 | 756-13-8 | 2.090 | 125.727 | 0.184 | 2.449 | 1.201 | 2.85 | 2.80 |
Fig.4 Theoretical dielectric strength predicted by the structure-activity relationship model S4 versus the experimental dataLine: diagonal line with y=x.
Species | As/nm2 | ν | Π/eV | ρ/(g·cm-3) | Er,cal | ||
---|---|---|---|---|---|---|---|
SF5CF3 | 1.308 | 17.628 | 0.167 | 2.716 | 0.746 | 1.19 | 1.2—1.6 |
NSF3 | 0.942 | 350.030 | 0.378 | 2.252 | 0.704 | 1.34 | 1.4 |
SO2 | 0.754 | 462.050 | 0.762 | 1.849 | 0.361 | 0.71 | 0.52—1.0 |
SeF6 | 1.101 | 0.858 | 0.131 | 3.413 | 0.687 | 1.00 | 1.03—1.14 |
C6F6 | 1.551 | 35.222 | 0.380 | 2.150 | 0.738 | 1.11 | 1.05—1.15 |
C4F10 | 1.639 | 2.661 | 0.129 | 2.502 | 1.125 | 1.76 | 1.0—1.58 |
Table 2 M06-2X/6-31++G(d,p) calculated GIPF parameters and dielectric strengths for the prototypical insulation gaseous molecules
Species | As/nm2 | ν | Π/eV | ρ/(g·cm-3) | Er,cal | ||
---|---|---|---|---|---|---|---|
SF5CF3 | 1.308 | 17.628 | 0.167 | 2.716 | 0.746 | 1.19 | 1.2—1.6 |
NSF3 | 0.942 | 350.030 | 0.378 | 2.252 | 0.704 | 1.34 | 1.4 |
SO2 | 0.754 | 462.050 | 0.762 | 1.849 | 0.361 | 0.71 | 0.52—1.0 |
SeF6 | 1.101 | 0.858 | 0.131 | 3.413 | 0.687 | 1.00 | 1.03—1.14 |
C6F6 | 1.551 | 35.222 | 0.380 | 2.150 | 0.738 | 1.11 | 1.05—1.15 |
C4F10 | 1.639 | 2.661 | 0.129 | 2.502 | 1.125 | 1.76 | 1.0—1.58 |
Fig.5 Dependence of the contribution percentages of νσtot2 to the dielectric strength on those of As predicted by the structure-activity relationship model S5
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