Viewed: 16:27:56 in February 20, 2020

ベンゼン環に置換基がひとつ結合した1置換ベンゼン、置換基の電子供与能のためにHOMO及びLUMO準位がベンゼンとは異なってきます。置換基の種類によってどのように準位が変わってくるのか、GAMESSによるDFT計算[B3LYP/6-31G(d)]で調べました。文献データを集めた場合どうしても計算環境がバラバラになってしまいますが、以下のデータは同一マシン・同一ソフトでの計算です。

 

計算してほしいシンプルな1置換ベンゼンがあれば、ツイッター(@makiokafufudo)まで。

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
CH2OC(O)CH3	–6.527	–0.043
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)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
Si(OCH3)3	–6.647	–0.282
P
PH2	–6.252	–0.219
P(CH3)2	–5.727	–0.092
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
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
SO2CF3	–7.626	–1.509
SO2NH2	–7.136	–0.894
SO2NHNH2	–6.962	–1.177
SO3H	–7.444	–1.188
SO2Cl	–7.749	–2.358
Cl	–6.611	–0.249
Br	–6.562	–0.287

 

[入力待ち]
 

[計算待ち]
phenylcyclobutane
phenyl trifluoroacetate
phenyl dimethylphosphinate
 

[モデリング待ち]