Chemistry Reference
In-Depth Information
TABLE 17.27
Fundamental Vibrational Frequencies the C
5
H
2
Two Three-Rings (This
Work)
Molecule
F1
F2
F3
F4
F5
F6
F7
F8
F9 F10 F11 F12 F13 F14 F15
5C11(s)
3268 3265 1712 1616 1159 1069 975 840 827 756 533
448 427 231 192
-
[12]
[0]R [4.4]
[0]R [28]
[0]R [10]
[0]R [65]
[0]R [0]R [448]
[34]
[22]
[46]
TABLE 17.28
Selected Bands of the UV Absorption Spectra of 5O1(t)
k
max
> 140 nm
-
-
-
-
-
Reference
l
max
390.9
402.4
420.5
434.2
[116]
-
-
-
-
-
-
cm
1
1817
a
2551
751
0.00
[116]
-
-
-
-
-
-
a
C
C symmetrical stretch. Data were obtained in a neon matrix at 5K.
17.6.2 C
OMMENT
Sattelmeyer and Stanton [6] have speculated that 6O4(s), a ''branched'' open
molecule, may not have a true minimum on the potential energy surface,
but, instead, is a metastable intermediate towards 6O1(s). We have found
that in three attempts to treat the initial construct with the B3LYP/6-311G*
method only one result had zero imaginary frequencies.
17.6.3 E
LECTRONIC
S
PECTRA AND
R
OTATIONAL
D
ATA
One hundred and eleven bands of 6O1(s) were observed [103]. The strongest
of these bands are listed in
Table 17.32
.
Lamotte et al. [91] have reported
only a few bands in the very narrow range 235-250 nm for CH
3
-substituted
hexadyine. Be´ nilan et al. [123] report absolute absorption coefficients for
bands in the 200-300 nm range. Shindo et al. [117] have re-examined these
absorption coefficients in the range 185-300 nm and have deduced absolute
intensities for the strongest bands of [103].
Rotational data are reported in References 6, 69, 120, 123, and 124.
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