其他
使用EzReson确定多环芳烃最合理的结构式
https://github.com/yangwangmadrid/EzReson
若读者不了解EzReson软件或共振分析,可阅读
# B3LYP/6-311G* fchk=All Pop=NBO6Read
Phenanthrene, sgl-pt calc.; Geom. opted at B3LYP/6-31G*
0 1
6 -0.009844 1.423118 0.0
6 -0.009844 -1.423118 0.0
6 -1.257153 0.728878 0.0
6 -1.257153 -0.728878 0.0
6 1.217536 0.679809 0.0
6 1.217536 -0.679809 0.0
6 -2.442778 1.500582 0.0
6 0.003051 2.837363 0.0
6 -2.405214 2.883315 0.0
6 -1.172316 3.561907 0.0
6 -2.442778 -1.500582 0.0
6 0.003051 -2.837363 0.0
6 -2.405214 -2.883315 0.0
6 -1.172316 -3.561907 0.0
1 2.154348 1.232014 0.0
1 2.154348 -1.232014 0.0
1 -3.408992 1.007570 0.0
1 0.963372 3.348037 0.0
1 -3.334354 3.446854 0.0
1 -1.147247 4.648165 0.0
1 -3.408992 -1.007570 0.0
1 0.963372 -3.348037 0.0
1 -3.334354 -3.446854 0.0
1 -1.147247 -4.648165 0.0
$NBO
NOBOND
AONAO=W
BNDIDX
$END
File = phenanthrene
Job = WFRT
LMOs = Pi
Atoms = 1:14
Kekule = TRUE
ezreson phenanthrene_wfrt-kekule.in > phenanthrene_wfrt-kekule.out