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Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers
| Content Provider | Semantic Scholar |
|---|---|
| Author | Alsaadi, A. Laane, Jaan |
| Copyright Year | 2007 |
| Abstract | Abstract Ab initio calculations using the MP2/cc-pVTZ basis set do an excellent job of predicting the inversion barrier (247 vs. 232 cm −1 ) and dihedral angle (26°) of cyclopentene. DFT calculations also do an excellent job of predicting the vibrational frequencies of the d 0 , d 1 , d 4 , and d 8 isotopomers. They have also allowed the reassignments of several of the vibrational frequencies. |
| Starting Page | 46 |
| Ending Page | 57 |
| Page Count | 12 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.molstruc.2006.06.030 |
| Volume Number | 830 |
| Alternate Webpage(s) | https://faculty.kfupm.edu.sa/CHEM/asaadi/Publications/Cyclopentene.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.molstruc.2006.06.030 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
