1995
DOI: 10.1007/bf02293115
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The aromatic diboracyclopropenyl (diboriranyl) anion; CB2H3 −: An ab initio study

Abstract: The most stable structure of CB2H3, as established computationally, is the aromatic diboracyclopropenyl (diboriranyl) anion (5), while open-chain C_,,. isomer H_,BCBH (7) is only 3 kcal/mol higher in energy at the QCISD(T)/6-311 +G**//MP2/6-31 +G*+ZPE (HF/6-31 +G*). The 47-kcal/mol barrier between cyclic, 5, and open-chain, 7, structures suggests that both of them may be observed. The aromatic stabilization energy of the diboriranyl anion (18 kcal/mol) is half the value in the isoelectronic cyclopropenium ion,… Show more

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Cited by 7 publications
(4 citation statements)
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“…As can be seen, the geometric parameters of system 6 are similar to the parameters of the building blocks of the B 4 S crystal structure. The most remarkable geometric characteristics of system 6 (short BB bonds and almost linear HBB angles) are in a good agreement with theoretical and experimental data obtained for monocyclic derivatives 7 . …”
Section: Resultssupporting
confidence: 86%
See 1 more Smart Citation
“…As can be seen, the geometric parameters of system 6 are similar to the parameters of the building blocks of the B 4 S crystal structure. The most remarkable geometric characteristics of system 6 (short BB bonds and almost linear HBB angles) are in a good agreement with theoretical and experimental data obtained for monocyclic derivatives 7 . …”
Section: Resultssupporting
confidence: 86%
“…The system 6 is an isoelectronic and isostructural analogue of previously studied CB 4 H 4 2− , and NB 4 H 4 – , systems which include planar tetracoordinated carbon and nitrogen atoms, respectively. In turn, these systems can be considered as derivatives of monocyclic compounds 7 that have been studied theoretically and experimentally. …”
Section: Resultsmentioning
confidence: 99%
“…In contrast, for the two‐dimensional aromatics, the smallest members of the series with (4 n +2) π electrons, that is those with the lowest number of delocalized π electrons, are “the strongest”: Two‐electron (2e) aromatics have significantly higher aromatic stabilization energies—particulary per center—than comparable six‐electron aromatics 3. Along the homologous series of anions CB n H n +1 − ,2, 4 which includes the three‐dimensional aromatics 1 and 2 (Scheme ) as well as the puckered and planar two‐dimensional 2e aromatics 3 and 4 ,5, 6 the most weakly stabilized aromatics of one group are next to the most strongly stabilized aromatics of the other group.…”
Section: Methodsmentioning
confidence: 99%
“…Im Gegensatz dazu sind bei zweidimensionalen Aromaten die kleinsten Vertreter der Reihe mit (4 n +2) π‐Elektronen, also die mit der geringsten Anzahl delokalisierter π‐Elektronen, “die stärksten”: Zweielektronen(2e)‐Aromaten haben erheblich größere aromatische Stabilisierungsenergien – erst recht pro Zentrum – als vergleichbare Sechselektronen‐Aromaten 3. In der homologen Reihe der Anionen CB n H n +1 − ,2, 4 die dreidimensionale Aromaten wie 1 und 2 (Schema ) sowie gefaltete und planare zweidimensionale 2e‐Aromaten 3 und 4 umfasst,5, 6 grenzen die am schwächsten stabilisierten Aromaten der einen Klasse an die am stärksten stabilisierten der anderen.…”
Section: Methodsunclassified