Research output: Contribution to journal › Letter › peer-review
The PBE0/6-31G**quantum chemical method is used to determine the symmetry and equilibrium structural parameters of the molecules of [1.1.1.1]pagodane (C20H20, D 2h ), two dienes (C20H20, D 2h ), two diradicals (C 20H20, C 2ν ), and two dications (C 20H 20 2+, D 2h and C 2ν ). The energy of a highly symmetric dication with a rectangular cycle is lower by 36 kcal/mole than that of a low symmetric dication with a trapezoidal cycle. The polarization interaction with liquid methylene chloride causes its decrease by 147 kcal/mole.
Translated title of the contribution | Квантовохимическое исследование [1.1.1.1]пагодана и родственных соединений |
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Original language | English |
Pages (from-to) | 803-805 |
Number of pages | 3 |
Journal | Journal of Structural Chemistry |
Volume | 52 |
Issue number | 4 |
DOIs | |
State | Published - 2011 |
ID: 13349058