Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 37, Issue 15, Pages 1355-1362Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.24328
Keywords
donor-acceptor complexes; boron; aluminum; bonding analysis; EDA; hydrogen splitting
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Funding
- St. Petersburg State University [12.38.255.2014, 12.50.1194.2014]
- Netherlands Organization for Scientific Research (NWO-CW, NWO-EW, NWO-ALW)
- ICREA Academia
- Xarxa de Referencia en Quimica Teorica i Computacional
- Spanish government (MINECO) [CTQ2014-54306-P]
- Generalitat de Catalunya [2014SGR931]
- FEDER Fund (European Fund for Regional Development) [UNGI10-4E-801]
- ICREA Funding Source: Custom
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The electronic structure and chemical bonding in donor-acceptor complexes formed by group 13 element adamantane and perfluorinated adamantane derivatives EC9R15 (E=B, Al; R=H, F) with Lewis bases XR3 and XC9H15 (X=N, P; R= H, CH3) have been studied using energy decomposition analysis at the BP86/TZ2P level of theory. Larger stability of complexes with perfluorinated adamantane derivatives is mainly due to better electrostatic and orbital interactions. Deformation energies of the fragments and Pauli repulsion are of less importance, with exception for the boron-phosphorus complexes. The MO analysis reveals that LUMO energies of EC9R15 significantly decrease upon fluorination (by 4.7 and 3.6 eV for E=B and Al, respectively) which results in an increase of orbital interaction energies by 27-38 (B) and 15-26 (Al) kcal mol(-1). HOMO energies of XR3 increase in order PH3
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