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A computational study of interplay between hydride bonding and cation–π interactions: H-Mg-H···X···Y triads (X = Li+, Na+, Y = C2H2, C2H4, C6H6) as model systems
| Content Provider | Semantic Scholar |
|---|---|
| Author | Solimannejad, Mohammad Hosseini, Seyyedeh Marziyeh Zabardasti, Abedien |
| Copyright Year | 2017 |
| Abstract | ABSTRACTIn the present study, H-Mg-H···X···Y (X = Li+, Na+ and Y = C2H2, C2H4, C6H6) triads have been investigated at MP2/6-311++G(2d,2p) computational level to characterise cooperative effects between hydride bonding and cation–π interactions. Molecular geometries, binding energies, cooperative energies and many-body interaction energies were evaluated. The diminutive energy values in triads with Li+ are larger than respective values in triads with Na+. The electronic properties of the complexes are analysed using parameters derived from the quantum theory of atoms in molecules methodology. |
| Starting Page | 825 |
| Ending Page | 830 |
| Page Count | 6 |
| File Format | PDF HTM / HTML |
| DOI | 10.1080/00268976.2017.1288933 |
| Volume Number | 115 |
| Alternate Webpage(s) | http://lu.ac.ir/usersfiles/147907.8222455.9964081.62808.pdf |
| Alternate Webpage(s) | https://doi.org/10.1080/00268976.2017.1288933 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
