Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions

Gong, Xiaoli; Zhu, Liyao; Yang, Jing; Gao, Xiumin; Xie, Yaoming; King, R. Bruce

doi:10.1007/s00214-014-1585-3

Cited by 4 publications

(11 citation statements)

References 35 publications

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“…S2 and Table S100). All Fe 2 (BS) 2 (CO) 6 structures obtained are genuine minima without any imaginary vibrational frequencies. In the present paper only eight singlet and six triplet structures lying within 25 kcal mol À1 of the lowest energy structure are discussed (Figs.…”

Section: Binuclear Fe 2 (Bs) 2 (Co) 6 Structuresmentioning

confidence: 94%

“…The next three triplet Fe 2 (BS) 2 (CO) 6 to the Fe 2 unit so that the cis-l-SBBS ligands are four-electrondonors. In 26T-3 the cis-l-SBBS ligand is a bis(dihapto) ligand, bonding to the Fe 2 unit only through one of the BS bonds.…”

Section: Tablementioning

confidence: 99%

“…The E ZPVE (in hartrees) and relative energies (DE ZPVE , in kcal mol À1 ) for the optimized Fe 2 (BS) 2 (CO) 6 the favored 18-electron configuration but the Fe(CO) 2 iron atom only a 16-electron configuration. The Fe 2 (BS) 2 (CO) 6 structure 26S-7, lying 17.2 kcal mol À1 (B3LYP) or 16.1 kcal mol À1 (BP86) in energy above 26S-1, can be derived from the Fe 2 (BS) 2 (CO) 7 structure 27S-2 by removing a terminal CO group (Fig.…”

Section: Tablementioning

confidence: 99%

“…Both singlet and triplet Fe 2 (BS) 2 (CO) 6 structures were optimized. Twenty-five structures (eight singlets and seventeen triplets) were found within 40 kcal mol À1 , indicating a very complicated potential energy surface (Supporting information, Fig.…”

Section: Binuclear Fe 2 (Bs) 2 (Co) 6 Structuresmentioning

confidence: 99%

“…In view of the challenges in synthesizing metal complexes of BS, as well as the other diatomic boron ligands, theoretical studies are important to predict the potentially most productive areas of their coordination chemistry to explore using indirect synthetic methods. In this connection we used density functional theory to study the binuclear thioboronyl complex Fe 2 (BS) 2 (CO) 8 [6] analogous to the wellknown stable Mn 2 (CO) 10 [7,8] as well as the oxygen analogue Fe 2 (BO) 2 (CO) 8 , the subject of a previous theoretical study [9]. These previous studies suggest that Fe 2 (BS) 2 (CO) 8 is not a promising synthetic objective since its decomposition into Fe(CO) 5 + Fe 2 (BS) 2 (CO) 3 is exothermic.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

Gong

Zhu

Yang

et al. 2015

Inorganica Chimica Acta

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Section: Binuclear Fe 2 (Bs) 2 (Co) 6 Structuresmentioning

confidence: 94%

Section: Tablementioning

confidence: 99%

Section: Tablementioning

confidence: 99%

Section: Binuclear Fe 2 (Bs) 2 (Co) 6 Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

Gong

Zhu

Yang

et al. 2015

Inorganica Chimica Acta

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Building Electron‐Precise BoronBoron Single Bonds: Imposing Monogamy on a Promiscuous Element

2015

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The construction of BB bonds has recently become a major goal in synthetic chemistry owing to the intense interest in diboranes(4) as reagents for organic chemistry. Historically, synthetic methods suitable for this transformation are rare and most come with significant disadvantages. This article summarizes recent efforts by our group and others to provide new, mild, functional‐group‐tolerant, and convenient synthetic methods for the formation of electron‐precise BB single bonds.

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Metallic monoboronyl compounds: Prediction of their structure and comparison with the cyanide analogues

2017

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A theoretical study of monoboronyls of different metals has been carried out. We have chosen Mg as representative of s-block elements, Al for the p-block, and Group 11 metals (Cu, Ag, and Au) for the d-block. Different behaviors are observed: bonding through the oxygen atom is preferred in the case of Al, for all Group 11 monoboronyls bonding through the boron atom prevails and both interactions give rise to almost isoenergetic compounds in the case of Mg. Predictions for the spectroscopic parameters relevant for rotational and vibrational spectroscopy of the different competitive species are provided. Al and Group 11 boronyls have relatively high dissociation energies, whereas Mg boronyl has moderate dissociation energy. The molecular structure of metal boronyls has been rationalized through an analysis of the bonding. The similarities and differences between metal boronyls and their isoelectronic cyanide analogues have been discussed. © 2017 Wiley Periodicals, Inc.

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Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions

Cited by 4 publications

References 35 publications

Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

Building Electron‐Precise BoronBoron Single Bonds: Imposing Monogamy on a Promiscuous Element

Metallic monoboronyl compounds: Prediction of their structure and comparison with the cyanide analogues

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