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Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2 F6 , Al2 Cl6 , Al2 Br6 and Al2I6

BROWSE_DETAIL_TITLE_ALTERNATE: Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2 F6 , Al2 Cl6 , Al2 Br6 and Al2I6

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BROWSE_DETAIL_TYPE: Article

BROWSE_DETAIL_PUBLISH_STATE: Published

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BROWSE_DETAIL_LANG: English

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BROWSE_DETAIL_CREATORS: Nori-Shargh, Davood (Author), Yahyaei, Hooriye (Author), Maasoomi, Akram (Author), Mousavi, Seiedeh Negar (Author), KAYI, Hakan (Author),

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BROWSE_DETAIL_DOI: 10.1007/s00894-013-1805-0

BROWSE_DETAIL_URL: http://link.springer.com/article/10.1007%2Fs00894-013-1805-0

BROWSE_DETAIL_SOURCE: http://link.springer.com/article/10.1007%2Fs00894-013-1805-0


BROWSE_DETAIL_PUBLISHER: Journal of Molecular Modeling BROWSE_DETAIL_PUBLICATION_NAME: Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2F6 , Al2Cl6 , Al2 Br6 and Al2I6 BROWSE_DETAIL_PUBLICATION_LOCATION: Journal of Molecular Modeling BROWSE_DETAIL_PUBLICATION_DATE: 02-03-2013 BROWSE_DETAIL_PUBLICATION_VOLUME: 19(6) BROWSE_DETAIL_PUBLICATION_PAGE: 2549-2557


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Natural bond orbital (NBO), nuclear magnetic resonance (NMR) analysis and hybrid-density functional theory based method (B3LYP/Def2-TZVPP) were used to investigate the correlation between the nucleus-independent chemical shifts [NICS, as an aromaticity criterion], σ Al(1)-X2(b) →σ*Al(3)-X4(b) electron delocalizations and the dissociation energies of Al2F6, Al2Cl6, Al2Br6 and Al2I6 to 2AlX3 (X = F, Cl, Br, I). The results obtained showed that the dissociation energies of Al2F6, Al2Cl6, Al2Br6 and Al2I6 decrease from Al2F6 to Al2I6. Like aromatic molecules, these compounds have relatively significant negative NICSiso(0) values. Clearly, based on magnetic criteria, they exhibit aromatic character and make it possible to consider them as σ-delocalized aromatic species, such as Möbius σ-aromatic species. The σ-aromatic character which is demonstrated by their NICSiso(0) values decreases from Al2F6 to Al2I6. The NICSiso values are dominated by the in-plane σ22 (i.e., σyy, the plane containing halogen atoms bridged) chemical shift components. The increase of the NICSiso values explains significantly the decrease of the corresponding dissociation energies of Al2F6, Al2Cl6, Al2Br6 and Al2I6. Importantly, the NBO results suggest that in these compounds the dissociation energies are controlled by the stabilization energies associated with σ Al(1)-X2(b) →σ*Al(3)-X4(b) electron delocalizations. The decrease of the stabilization energies associated with σ Al(1)-X2(b)σ*Al(3)-X4(b) electron delocalizations is in accordance with the variation of the calculated NICSisovalues. The correlations between the dissociation energies of Al2F6, Al2Cl6, Al2Br6 and Al2I6σ Al(1)-X2(b) →σ*Al(3)-X4(b) electron delocalizations, natural atomic orbitals (NAOs) and NICSiso values have been investigated.


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