1置換ベンゼンのHOMO・LUMO準位を計算してまとめました
Viewed: 02:21:51 in July 6, 2025
Updated: September 22, 2020
Posted: January 14, 2020
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※まだ増えます。
| X | HOMO (eV) | LUMO (eV) |
| H | –6.606 | +0.188 |
| B | ||
| B(OH)2 | –6.652 | –0.527 |
| BPin | –6.453 | –0.361 |
| BNeop | –6.336 | –0.274 |
| C | ||
| CH3 | –6.309 | +0.190 |
| C2H5 | –6.274 | +0.212 |
| CH(CH3)2 | –6.317 | +0.212 |
| cC3H5 | –6.309 | +0.169 |
| cC4H7 | –6.228 | +0.239 |
| cC5H9 | –6.274 | +0.248 |
| cC6H11 | –6.268 | +0.229 |
| C(CH3)3 | –6.312 | +0.250 |
| CH2C(O)OCH3 | –6.443 | –0.021 |
| CH2NH2 | –6.146 | +0.248 |
| CH2OH | –6.483 | –0.013 |
| CH2OCH3 | –6.277 | +0.201 |
| CH2OC(O)CH3 | –6.527 | –0.043 |
| CH2SCH3 | –5.803 | –0.108 |
| CH2Cl | –6.682 | –0.179 |
| CH2Br | –6.731 | –1.060 |
| CN | –7.164 | –1.319 |
| C(O)H | –6.848 | –1.618 |
| C(O)CH3 | –6.628 | –1.381 |
| C(O)CF3 | –7.305 | –2.146 |
| C(O)NH2 | –6.698 | –0.881 |
| C(O)OH | –6.990 | –1.213 |
| C(O)OCH3 | –6.900 | –1.087 |
| CF3 | –7.136 | –0.630 |
| CCl3 | –7.079 | –1.210 |
| N | ||
| NH2 | –5.131 | +0.411 |
| NHCH3 | –5.079 | +0.400 |
| N(CH3)2 | –4.930 | +0.452 |
| N(CH2)4 | –4.753 | +0.522 |
| N(CH2)5 | –4.810 | +0.490 |
| NHC(O)H | –6.051 | –0.483 |
| NHC(O)CH3 | –5.858 | –0.187 |
| N(CH3)C(O)CH3 | –5.841 | –0.290 |
| NClC(O)CH3 | –6.045 | –1.474 |
| NO | –5.863 | –2.592 |
| NO2 | –7.496 | –2.334 |
| O | ||
| OH | –5.863 | +0.125 |
| OCH3 | –5.760 | +0.199 |
| OC(O)H | –6.535 | –0.538 |
| OC(O)CH3 | –6.350 | –0.304 |
| OC(O)Cl | –6.883 | –0.815 |
| OP(O)(CH3)2 | –6.293 | –0.004 |
| OP(O)Cl2 | –6.946 | –1.536 |
| OS(O)2CF3 | –7.101 | –0.685 |
| F | –6.524 | –0.143 |
| Si | ||
| SiH3 | –6.756 | –0.381 |
| SiH2CH3 | –6.644 | –0.287 |
| SiH(CH3)2 | –6.549 | –0.165 |
| Si(CH3)3 | –6.470 | –0.067 |
| SiC6H5(CH3)Cl | –6.908 | –0.712 |
| Si(OCH3)3 | –6.647 | –0.282 |
| P | ||
| PH2 | –6.252 | –0.219 |
| P(CH3)2 | –5.727 | –0.092 |
| P(O)(CH3)2 | –6.785 | –0.516 |
| P(O)(OH)H | –7.115 | –0.878 |
| P(O)(OH)2 | –7.009 | –0.736 |
| P(O)Cl2 | –7.545 | –1.531 |
| P(S)Cl2 | –7.060 | –1.830 |
| PCl2 | –7.248 | –1.727 |
| S | ||
| SH | –5.849 | –0.045 |
| SCH3 | –5.534 | +0.073 |
| ScC6H11 | –5.868 | –0.328 |
| SC(O)CH3 | –6.083 | –0.726 |
| SC(O)Cl | –6.612 | –1.249 |
| S(O)CH3 | –6.010 | –0.540 |
| S(O)CF3 | –6.668 | –0.970 |
| SO2CH3 | –7.332 | –1.011 |
| SO2CN | –7.855 | –1.953 |
| SO2CF3 | –7.626 | –1.509 |
| SO2NH2 | –7.136 | –0.894 |
| SO2NHNH2 | –6.962 | –1.177 |
| SO2F | –7.689 | –1.561 |
| SO3H | –7.444 | –1.188 |
| SO2Cl | –7.749 | –2.358 |
| Cl | –6.611 | –0.249 |
| Br | –6.562 | –0.287 |
[入力待ち]
Si(OiC3H7)H2
[計算待ち]
[モデリング待ち]
あわせてどうぞ
むりくり計算シリーズ
H4OやH14などの分子構造をむりくり計算しました。信じるも信じないもあなた次第。
H4OやH14などの分子構造をむりくり計算しました。信じるも信じないもあなた次第。
カルボニル化合物がルイス酸に配位するとLUMOが低くなる話
カルボニル化合物としてアセトン、ルイス酸として3フッ化ホウ素をピックアップ。
カルボニル化合物としてアセトン、ルイス酸として3フッ化ホウ素をピックアップ。
Avogadroで分子モデリング
分子の三次元モデルを描くのに、私はAvogadroを使ってます。
分子の三次元モデルを描くのに、私はAvogadroを使ってます。
