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Interaction energies and structures of the Li + · ( CO ) n ( n = 1 – 3 ) complexes
| Content Provider | Semantic Scholar |
|---|---|
| Author | Dawoud, Jamal N. |
| Copyright Year | 2017 |
| Abstract | The bonding and structures of lithium ion carbonyl complexes, Li+·(CO)1−3, were studied at the CCSD and MP2 levels of theories. A linear configuration is formed for the global minimum of the Li+·CO and Li+·(CO)2 complexes with bond dissociation energies of 13.7 and 12.4kcal mol−1, respectively. For the Li+·(CO)3 complex, a trigonal planar geometry is formed for the global minimum with a bond dissociation energyof 9.7 kcalmol−1. The computed sequential bonddissociation energies ofLi+·(CO)n (n=1–3) complexes agreed with the experimental findings, in which the electrostatic energy plays an important role in the obtained trend. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.ias.ac.in/article/fulltext/jcsc/129/05/0543-0552 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
