Chemistry Reference
In-Depth Information
TABLE 17.19
Continued
Molecule
F9
F10
F11
F12
F13
F14
F15
Reference
5O1(t)
416
410
367
365
361
298
127
This work
-
[0]R
[3.23]R
[78]R
[58]R
[0]R
[17]R
[3.7]R
-
5O1(t)
not
not
not
not
323.2
268.6
39.5
[7]
-
rep.
rep.
rep.
rep.
-
[16.7]
[11.3]
-
5O2(s)
768
616
480
279
266
141
132
This work
-
[0.1]R
[5.8]R
[1.9]R
[8.1]R
[7.3]R
[0]R
[2.5]R
-
5O2(s)
753.3
526.6
410.6
251.5
225.3
137.6
129.8
[7]
-
[0.9]
[5.2]
[1.5]
[5.1]
[6.1]
[0.0]
[1.9]
-
5O3(s)
699
635
591
315
308
218
135
This work
-
[32]R
[52]R
[4.9]R
[14]R
[1.7]R
[2.0]R
[3.6]R
-
5O3(s)
669.6
633.6
560.8
296.1
277.3
214.8
121.6
[7]
-
[37.4]
[49.0]
[4.3]
[12.3]
[2.1]
[1.0]
[2.3]
-
5O4(s)
906
717
521
265
221
149
128
This work
-
[2.5]R
[44]R
[6.4]R
[0]R
[9.8]R
[25]R
[23]R
-
5O5(s)
798
765
586
441
320
263
203
This work
-
[63]R
[0]R
[15]R
[4.1]R
[15]R
[2.2]R
[0]R
-
Note: Lamotte et al. [91] have determined vibrational frequencies for CH
3
-C
C-C
CH. The
results are not included in this table.
TABLE 17.20
Relative SCF Energy, Zero Point Energy (ZPE), and Dipole Moment of the
C
5
H
2
Five-Rings (All This Work)
E
SCF
(kJ mol
1
)
ZPVE (kJ mol
1
)
Molecule
Dipole (debye)
5C1(s)
273
111
2.39
5C2(s)
331
110.56
3.02
17.6 C
6
H
2
ISOMERS
17.6.1 I
NTRODUCTION
Like C
4
H
2
,C
6
H
2
has been observed in astronomical objects [75,79,117].
Cyclic isomers of C
6
H
2
are of particular interest because of the prepon-
derance of six-membered carbon rings in organic chemistry. Moriyama et al.
[118] have synthesized a derivative of 6C1(s) with H-atoms substituted
by CF
3
groups. Other C
6
H
2
isomers were synthesized for a variety of
experimental objectives [103,108,117,119-124]. Zahradnik et al. [125] have
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