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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Wu, Wei Danovich, David Hiberty, Philippe C. Rzepa, Henry S. Shaik, Sason |
| Description | Author Affiliation: Danovich D ( Institute of Chemistry and Lise Meitner Center for Computational Quantum Chemistry, The Hebrew University, Jerusalem 91904 (Israel), Fax: (+972) 2-6584680.) |
| Abstract | Does, or doesn’t $C_{2}$ break the glass ceiling of triple bonding? This work provides an overview on the bonding conundrum in $C_{2}$ and on the recent discussions regarding our proposal that it possesses a quadruple bond. As such, we focus herein on the main point of contention, the 4th bond of $C_{2},$ and discuss the main views. We present new data and an overview of the nature of the 4th bond—its proposed antiferromagnetically coupled nature, its strength, and a derivation of its bond energy from experimentally based thermochemical data. We address the bond-order conundrum of $C_{2}$ arising from generalized VB (GVB) calculations by comparing it to HCCH, and showing that the two molecules behave very similarly, and $C_{2}$ is in no way an exception. We analyse the root cause of the deviation of $C_{2}$ from the Badger Rule, and demonstrate that the reason for the smaller force constant (FC) of $C_{2}$ relative to HCCH has nothing to do with the bond energies, or with the number of bonds in the two molecules. The FC is determined primarily by the bond length, which is set by the balance between the bond length preferences of the σ- versus π-bonds in the two molecules. This interplay in the case of $C_{2}$ clearly shows the fingerprints of the 4th bond. Our discussion resolves the points of contention and shows that the arguments used to dismiss the quadruple bond nature of $C_{2}$ are not well founded. |
| ISSN | 09476539 |
| e-ISSN | 15213765 |
| Journal | Chemistry - A European Journal |
| Issue Number | 21 |
| Volume Number | 20 |
| Language | English |
| Publisher | Wiley-VCH;ChemPubSoc Europe |
| Publisher Date | 2014-05-19 |
| Publisher Place | Germany |
| Access Restriction | Open |
| Subject Keyword | Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Catalysis |
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