The High-Resolution FTIR Spectrum of Fluoro(sulfido)boron, FBS

McNaughton, Don; Tay-Lim, Rebecca

doi:10.1006/jmsp.2001.8428

Cited by 4 publications

(2 citation statements)

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“…Very recently, FNgBNR molecules with R = H, CH 3 , CCH, CHCH 2 , F, and OH have also been investigated . Motivated from these theoretical findings and experimental study of FBS through microwave as well as photoelectron spectroscopic techniques, − we present here the theoretical investigation of a novel noble-gas insertion molecules of the type FNgBS (where Ng = Ar, Kr, and Xe).…”

Section: Introductionmentioning

confidence: 99%

Noble-Gas-Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe): A Theoretical Prediction

et al. 2015

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The possibility of the existence of a new series of neutral noble gas compound, FNgBS (where Ng = Ar, Kr, Xe), is explored theoretically through the insertion of a Ng atom into the fluoroborosulfide molecule (FBS). Second-order Møller-Plesset perturbation theory, density functional theory, and coupled cluster theory based methods have been employed to predict the structure, stability, harmonic vibrational frequencies, and charge distribution of FNgBS molecules. Through energetics study, it has been found that the molecules could dissociate into global minima products (Ng + FBS) on the respective singlet potential energy surface via a unimolecular dissociation channel; however, the sufficiently large activation energy barriers provide enough kinetic stability to the predicted molecules, which, in turn, prevent them from dissociating into the global minima products. Moreover, the FNgBS species are thermodynamically stable, owing to very high positive energies with respect to other two two-body dissociation channels, leading to FNg + BS and F(-) + NgBS(+), and two three-body dissociation channels, corresponding to the dissociation into F + Ng + BS and F(-) + Ng + BS(+). Furthermore, the Mulliken and NBO charge analysis together with the AIM results reveal that the Ng-B bond is more of covalent in nature, whereas the F-Ng bond is predominantly ionic in character. Thus, these compounds can be better represented as F(-)[NgBS](+). This fact is also supported by the detail analysis of bond length, bond dissociation energy, and stretching force constant values. All of the calculated results reported in this work clearly indicate that it might be possible to prepare and characterize the FNgBS molecules in cryogenic environment through matrix isolation technique by using a mixture of OCS/BF3 in the presence of large quantity of noble gas under suitable experimental conditions.

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Section: Introductionmentioning

confidence: 99%

Noble-Gas-Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe): A Theoretical Prediction

et al. 2015

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“…The stem compound thioborine (HBS) was first characterized in 1967 via a high temperature gas-phase reaction between crystalline boron and hydrogen sulfide (H 2 S) at 1400 K. , The rotational spectra proposed boron–hydrogen and boron–sulfur bond distances of 116.96 and 159.78 pm, respectively (Scheme ). , Consecutive electronic structure calculations proposed a polar triple bond character for the boron–sulfur bond, which results from a dative π-bond by donation of one of the lone electron pairs from the sulfur atom to boron atom . The energy difference between HBS and its thermodynamically less stable HSB isomer was determined to be 258 kJ mol –1 . , These studies have been extended to form halogenated sulfidoboron molecules (XBS; X = F, Cl, Br) by passing the corresponding disulfurdihalides (S 2 X 2 ) or sulfur tetrafluoride (SF 4 ) over solid boron. − …”

Section: Introductionmentioning

confidence: 99%

Directed Gas-Phase Formation of the Ethynylsulfidoboron Molecule

et al. 2014

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As a member of the organo sulfidoboron (RBS) family, the hitherto elusive ethynylsulfidoboron molecule (HCCBS) has been formed via the bimolecular reaction of the boron monosulfide radical (BS) with acetylene (C2H2) under single collision conditions in the gas phase, exploiting the crossed molecular beams technique. The reaction mechanism follows indirect dynamics via a barrierless addition of the boron monosulfide radical with its boron atom to the carbon atom of the acetylene molecule, leading to the trans-HCCHBS intermediate. As predicted by ab initio electronic structure calculations, the initial collision complex either isomerizes to its cis-form or undergoes a hydrogen atom migration to form H2CCBS. The cis-HCCHBS intermediate either isomerizes via hydrogen atom shift from the carbon to the boron atom, leading to the HCCBHS isomer, or decomposes to ethynylsulfidoboron (HCCBS). Both H2CCBS and HCCBHS intermediates were predicted to fragment to ethynylsulfidoboron via atomic hydrogen losses. Statistical (RRKM) calculations report yields to form the ethynylsulfidoboron molecule from cis-HCCHBS, H2CCBS, and HCCBHS to be 21%, 7%, and 72%, respectively, under current experimental conditions. Our findings open up an unconventional path to access the previously obscure class of organo sulfidoboron molecules, which are difficult to access through "classical" formation.

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Applications in Inorganic Chemistry

Nakamoto

2008

Infrared and Raman Spectra of Inorganic and Coordination Compounds

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The High-Resolution FTIR Spectrum of Fluoro(sulfido)boron, FBS

Cited by 4 publications

References 21 publications

Noble-Gas-Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe): A Theoretical Prediction

Noble-Gas-Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe): A Theoretical Prediction

Directed Gas-Phase Formation of the Ethynylsulfidoboron Molecule

Applications in Inorganic Chemistry

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