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Calculation of vibrational spectra for complexes of alkali-metal and magnesium cations with acetonitrile molecules
| Content Provider | Semantic Scholar |
|---|---|
| Author | Mikhailov, German |
| Copyright Year | 2013 |
| Abstract | Quantum-chemical calculations of the optimum geometries and vibrational spectra for complexes of acetonitrile (AN) with Li+, Na+, K+, and Mg2+ cations were performed at the B3LYP/6-31+G(d, p) level. The best fit between the calculated and experimental frequency shifts for intramolecular vibrations of coordinated AN as compared to those of uncoordinated AN was observed for coordination number n = 4 for Li+, Na+, and K+ and n = 6 for Mg2+. It was found that the ion-molecule vibrational frequency (cation-solvent) was most sensitive to the number of molecules in the solvation shell. |
| Starting Page | 25 |
| Ending Page | 29 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| DOI | 10.1007/s10812-013-9715-6 |
| Alternate Webpage(s) | https://page-one.springer.com/pdf/preview/10.1007/s10812-013-9715-6 |
| Alternate Webpage(s) | https://doi.org/10.1007/s10812-013-9715-6 |
| Volume Number | 80 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
