L+4 |
1.16 |
p*C=CBenz. + p*C=CNaphtq. (6% of NH; 58% of Benz.; 36% of Naphtq.) |
|
1.19 |
p*C=CBenz. + p*C=CNaphtq. (6% of NH; 57% of Benz.; 33% of Naphtq.) |
L+3 |
0.77 |
p*C=CBenz. (99% of Benz.) |
|
0.78 |
p*C=CBenz. (97% of Benz.) |
L+2 |
0.41 |
p*C=CNaphtq. + p*C=CBenz. (32% of Benz.; 66% of Naphtq.) |
|
0.45 |
p*C=CNaphtq. + p*C=CBenz. (29% of Benz.; 68% of Naphtq.) |
L+1 |
-0.15 |
p*C=C Naphtq. (97% of Naphtq.) |
|
-0.13 |
p*C=C Naphtq. (97% of Naphtq.) |
LUMO*
|
-2.10 |
πC=C Naphtq. + nO (94% of Naphtq.) |
|
-2.08 |
πC=C Naphtq. + nO (94% of Naphtq.) |
HOMO*
|
-7.58 |
πC=CBenz. + πC=C Naphtq. + nO + nCl + nN (24% of NH; 34% of Benz.; 43% of Naphtq.) |
|
-7.47 |
πC=CBenz. + πC=C Naphtq. + nO + nCl + nN (22% of NH; 39% of Benz.; 37% of Naphtq.) |
H-1 |
-8.69 |
pC=CBenz. + nCl (87% of Benz.; 13% of Naphtq.) |
|
-8.59 |
pC=CBenz. + nCl + pC=C Naphtq. (64% of Benz.; 31% of Naphtq.) |
H-2 |
-8.90 |
pC=CBenz. + pC=C Naphtq. + nCl (59% of Benz.; 39% of Naphtq.) |
|
-8.76 |
pC=CBenz. + pC=C Naphtq. (79% of Benz.; 18% of Naphtq.) |
H-3 |
-9.08 |
pC=C Naphtq. (99% of Naphtq.) |
|
-9.07 |
pC=C Naphtq. (100% of Naphtq.) |
H-4 |
-9.30 |
pC=C Naphtq. + nO (95% of Naphtq.) |
|
-9.28 |
pC=C Naphtq. + nO (97% of Naphtq.) |
H-5 |
-9.38 |
nO + sC-CNaphtq. (5% of Benz.; 94% of Naphtq.) |
|
-9.34 |
nO + sC-CNaphtq. (97% of Naphtq.) |
H-6 |
-10.00 |
nO + sC-CNaphtq. (98% of Naphtq.) |
|
-9.99 |
nO + sC-CNaphtq. (98% of Naphtq.) |
H-7 |
-10.63 |
nCl + sC-CNaphtq. (5% of Benz.; 92% of Naphtq.) |
|
-10.58 |
nCl + sC-CNaphtq. (8% of Benz.; 90% of Naphtq.) |
H-8 |
-10.99 |
nCl + pC=CBenz. (13% of NH; 41% of Benz.; 46% of Naphtq.) |
|
-10.84 |
nCl + pC=CBenz. (14% of NH; 37% of Benz.; 44% of Naphtq.) |
H-9 |
-11.53 |
nCl + sC-CBenz. (77% of Benz.; 21% of Naphtq.) |
|
-11.31 |
sC-CNaphtq. + nCl + sC-H (74% of Benz.; 11% of Naphtq.; 12% of CH3) |
H-10 |
-11.76 |
nCl + pC=CNaphtq+ pC=O + sC-CBenz. (8% of NH; 32% of Benz.; 59% of Naphtq.) |
|
-11.59 |
sC-CBenz. + sC-H (62% of Benz.; 9% of Naphtq.; 26% of CH3) |
|
|
1c
|
|
|
1d
|
L+4 |
1.33 |
p*C=CBenz. + p*C=CNaphtq. (5% of NH; 66% of Benz.; 25% of Naphtq.) |
|
1.24 |
p*C=CBenz. + p*C=CNaphtq. (6% of NH; 60% of Benz.; 28% of Naphtq.) |
L+3 |
0.69 |
p*C=CBenz. (98% of Benz.) |
|
0.95 |
p*C=CBenz. (90% of Benz.; 6% of Naphtq.) |
L+2 |
0.55 |
p*C=CNaphtq. + p*C=CBenz. (20% of Benz.; 76% of Naphtq.) |
|
0.44 |
p*C=CNaphtq. + p*C=CBenz. (28% of Benz.; 69% of Naphtq.) |
L+1 |
-0.11 |
p*C=CNaphtq. (98% of Naphtq.) |
|
-0.14 |
p*C=CNaphtq. (97% of Naphtq.) |
LUMO*
|
-2.06 |
πC=CNaphtq. + nO + nN (94% of Naphtq.) |
|
-2.10 |
πC=C Naphtq. + nO (94% of Naphtq.) |
HOMO*
|
-7.29 |
πC=CBenz. + πC=CNaphtq. + nO + nCl + nN (16% of NH; 45% of Benz.; 12% of OCH3; 27% of Naphtq.) |
|
-7.33 |
πC=CBenz. + πC=C Naphtq. + nO + nCl + nN (15% of NH; 48% of Benz.; 25% of Naphtq.; 5% of OCH3; 7% of OCH3) |
H-1 |
-8.31 |
pC=CBenz. + nO + nCl + nN (10% of NH; 30% of Benz.; 11% of OCH3; 49% of Naphtq.) |
|
-8.14 |
pC=CBenz. + nO + nCl + pC=C Naphtq. (8% of NH; 52% of Benz.; 22% of Naphtq.; 18% of OCH3) |
H-2 |
-8.85 |
pC=CBenz. (95% of Benz.) |
|
-8.61 |
pC=CBenz. + nO + nCl (53% of Benz.; 35% of Naphtq.; 9% of OCH3) |
H-3 |
-9.06 |
pC=CNaphtq. (100% of Naphtq.) |
|
-9.07 |
pC=C Naphtq. (100% of Naphtq.) |
H-4 |
-9.26 |
pC=CNaphtq. + nO (97% of Naphtq.) |
|
-9.28 |
pC=C Naphtq. (95% of Naphtq.) |