Table 7
(continued)
Conformer
HOMO-LUMO energy gap (kcal/mol)
HF
DFT
vac
chlrf
actn
aq
vac
chlrf
actn
aq
a-b-p-t-x
234.237
234.462
234.569
234.776
98.889
99.184
99.335
99.567
c-d-f-h-p-v-x
233.051
233.032
233.239
233.747
97.251
97.088
97.295
97.904
c-d-f-h-q-v-x
234.205
233.873
233.967
234.557
97.760
97.835
97.835
0.000
b-c-q-v-y
225.000
229.028
230.591
232.442
88.999
93.016
94.547
96.442
a-d-q-v-y
225.000
229.041
230.559
232.398
89.006
92.978
94.509
96.448
c-d-q-v-y
236.320
236.307
236.289
236.245
100.4077
100.364
100.326
100.282
c-d-p-t-x
236.452
236.401
236.370
236.301
100.3073
100.276
100.257
100.213
a
The calculation for this conformer did not converge in the given solvent
Computational Study of Jozimine A 2 , a Naphthylisoquinoline …
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