|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
CC Triple Bond Length
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Calibration of the ropt
= MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium acetylenic CC triple bond lengths.
|
|
|
|
|
|
|
|
|
|
|
|
|
Figure 1. ropt versus re (or rmrho) bond lengths PDF |
|
|
Linear regression: ~ re (Å) = 0.79708 × ropt + 0.23575, RSD = 0.0005 Å |
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
Table 1. CC Triple Bond Lengths (Å). ropt
= MP2/aug-cc-pVTZ(G03) |
|
| |
|
|
|
|
|
|
|
Molecule |
re |
ropt
|
~ re |
|re - ~ re| |
|
| |
|
|
|
|
|
|
|
HCCF |
1.1961 |
1.2053 |
1.1965 |
0.0004 |
|
|
HCCH |
1.2024 |
1.2120 |
1.2018 |
0.0005 |
|
|
HCCCl |
1.2030 |
1.2136 |
1.2031 |
0.0001 |
|
|
HCCNC |
1.2032 |
1.2127 |
1.2024 |
0.0008 |
|
|
HCCBr |
1.2036 |
1.2149 |
1.2041 |
0.0005 |
|
|
HCCCH3 |
1.204 |
1.2147 |
1.2039 |
0.000 |
|
|
HCCCN |
1.2058 |
1.2174 |
1.2061 |
0.0003 |
|
|
|
|
|
|
|
|
|
|
|
|
AVG |
0.0004 |
|
|
|
|
|
RMS |
0.0005 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
References for the molecular structures are given on the following pages:
|
|
|
|
|
|
|
|
|
|
|
|
|
HCCF |
HCCH |
HCCCl |
HCCNC |
|
|
HCCBr |
HCCCH3 |
HCCCN |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Lille_CCtriple.html |
|
|
|
|
|
|
Last
Modified 17 Oct 2006 |
|
|
|
|
|
|
|
|
|
|