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Single-Not Double-3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster
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- Poater, Jordi (författare)
- Univ Barcelona, Dept Quim Inorgan & Organ, Barcelona 08028, Spain.;Univ Barcelona, IQTCUB, Barcelona 08028, Spain.;ICREA, Pg Lluis Co 23, Barcelona 08010, Spain.
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- Escayola, Silvia (författare)
- Univ Girona, Inst Quim Computac & Catalisi, Dept Quim, Girona 17003, Spain.;Donostia Int Phys Ctr DIPC, Euskadi 20018, Spain.
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- Poater, Albert (författare)
- Univ Girona, Inst Quim Computac & Catalisi, Dept Quim, Girona 17003, Spain.
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- Teixidor, Francesc (författare)
- Campus Univ Autonoma Barcelona, CSIC, Inst Cie`ncia Mat Barcelona, Bellaterra 08193, Spain.
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- Ottosson, Henrik (författare)
- Uppsala universitet,Institutionen för kemi - Ångström
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- Vinas, Clara (författare)
- Campus Univ Autonoma Barcelona, CSIC, Inst Cie`ncia Mat Barcelona, Bellaterra 08193, Spain.
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- Sola, Miquel (författare)
- Univ Girona, Inst Quim Computac & Catalisi, Dept Quim, Girona 17003, Spain.
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Univ Barcelona, Dept Quim Inorgan & Organ, Barcelona 08028, Spain;Univ Barcelona, IQTCUB, Barcelona 08028, Spain.;ICREA, Pg Lluis Co 23, Barcelona 08010, Spain. Univ Girona, Inst Quim Computac & Catalisi, Dept Quim, Girona 17003, Spain.;Donostia Int Phys Ctr DIPC, Euskadi 20018, Spain. (creator_code:org_t)
- American Chemical Society (ACS), 2023
- 2023
- Engelska.
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 145:41, s. 22527-22538
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https://uu.diva-port... (primary) (Raw object)
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 3D-aromatic molecules with (distorted) tetrahedral, octahedral, or spherical structures are much less common than typical 2D-aromatic species or even 2D-aromatic-in-3D systems. Closo boranes, [BnHn](2-) (5 = n = 14) and carboranes are examples of compounds that are singly 3D-aromatic, and we now explore if there are species that are doubly 3D-aromatic. The most widely known example of a species with double 2D-aromaticity is the hexaiodobenzene dication, [C6I6](2+). This species shows p-aromaticity in the benzene ring and s-aromaticity in the outer ring formed by the iodine substituents. Inspired by the hexaiodobenzene dication example, in this work, we explore the potential for double 3D-aromaticity in [B12I12](0/2+). Our results based on magnetic and electronic descriptors of aromaticity together with B-11{H-1} NMR experimental spectra of boron-iodinated o-carboranes suggest that these two oxidized forms of a closo icosahedral dodecaiodo-dodecaborate cluster, [B12I12] and [B12I12](2+), behave as doubly 3D-aromatic compounds. However, an evaluation of the energetic contribution of the potential double 3D-aromaticity through homodesmotic reactions shows that delocalization in the I-12 shell, in contrast to the 10s-electron I-6(2+) ring in the hexaiodobenzene dication, does not contribute to any stabilization of the system. Therefore, the [B12I12](0/2+) species cannot be considered as doubly 3D-aromatic.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
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