The Molecular Structure of (PSH+)(nido-7,8-C2B9H12-) Determined by Neutron Diffraction (PS = Proton Sponge, 1,8-Bis(dimethylamino)naphthalene)

Fox, Mark A.; Goeta, Andrés E.; Howard, Judith A. K.; Hughes, Andrew K.; Johnson, Andrew L.; Keen, D. A.; Wade, K.; Wilson, Chick C.

doi:10.1021/ic000961e

Cited by 44 publications

(26 citation statements)

References 29 publications

(33 reference statements)

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“…The position of H ex in 2 was chosen between B8 and B9 the furthest from C5 and C6. The obtained results are given in Tables 1 and 2 The analysis of geometry of molecule 1 reveals that the structure of 6-member open face differs from that of 5-member one [21][22][23][24][25][26]. Firstly, in 1 the atoms comprising the open face show more significant deviation from planarity.…”

Section: Resultsmentioning

confidence: 93%

A new look at the structure and reactivity of 10-vertex nido-dicarbaboranes

Kononova

Klemenkova

Balagurova

et al. 2010

Journal of Molecular Structure

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Section: Resultsmentioning

confidence: 93%

A new look at the structure and reactivity of 10-vertex nido-dicarbaboranes

Kononova

Klemenkova

Balagurova

et al. 2010

Journal of Molecular Structure

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“…§ All N in this sample are actually planar, no other geometries were encountered. } Mean value excludes asymmetric bridges [for which see GUNHUS(Fox et al, 2001) and BORMUQ01(Khan et al, 1986)]. † † From CSD entry NALCYS02(Takusagawa et al, 1981), the published s.u.…”

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confidence: 99%

Bond lengths in organic and metal-organic compounds revisited:X—H bond lengths from neutron diffraction data

Allen

Bruno

2010

Acta Crystallogr B Struct Sci

408

394

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The number of structures in the Cambridge Structural Database (CSD) has increased by an order of magnitude since the preparation of two major compilations of standard bond lengths in mid-1985. It is now of interest to examine whether this huge increase in data availability has implications for the mean bond-length values published in the late 1980s. Those compilations reported mean X-H bond lengths derived from rather sparse information and for rather few chemical environments. During the intervening years, the number of neutron studies has also increased, although only by a factor of around 2.25, permitting a new analysis of X-H bond-length distributions for (a) organic X = C, N, O, B, and (b) a variety of terminal and homometallic bridging transition metal hydrides. New mean values are reported here and are compared with earlier results. These new overall means are also complemented by an analysis of X-H distances at lower temperatures (T < or = 140 K), which indicates the general level of librational effects in X-H systems. The study also extends the range of chemical environments for which statistically acceptable mean X-H bond lengths can be obtained, although values from individual structures are also collated to further extend the chemical range of this compilation. Updated default 'neutron-normalization' distances for use in hydrogen-bond and deformation-density studies are also proposed for C-H, N-H and O-H, and the low-temperature analysis provides specific values for certain chemical environments and hybridization states of X.

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“…Synthetic and characterization details concerning all the 10 B nido ‐undecaborane potassium salts and their neutral precursor closo‐ dodecaboranes are reported in the Supporting Information. According to X‐ray studies on a number of monoanionic nido ‐carboranes,20, 21 the 7‐methyl‐8‐hexyl‐7,8‐dicarba‐ nido‐ undecaborane anion ( 3 ) can be thought of as a carborane cage open on the top, characterized by a surface of exo B–H bonds directed radially outward from the deltahedral cluster and by a BHB ( endo ) bridging hydrogen atom (Fig. 1).…”

Section: Resultsmentioning

confidence: 99%

Mass spectrometric evidence for collisionally induced removal of H₂ from monoanions of ¹⁰B nido‐carborane derivatives investigated by electrospray ionization quadrupole linear ion trap and Fourier transform ion cyclotron resonance mass spectrometry

Cataldi

Ricciardi

Bianco

et al. 2009

Rapid Comm Mass Spectrometry

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Some newly synthesized (10)B nido-carborane derivatives, i.e., 7,8-dicarba-nido-undecaborane monoanions ([7-Me-8-R-C(2)B(9)H(10)](-)K(+), R = H, butyl, hexyl, octyl and decyl), have been fully characterised and examined by electrospray ionization and Fourier transform ion cyclotron resonance mass spectrometry with liquid chromatographic separation (LC/ESI-FTICR-MS). These boron-containing compounds exhibit abundant molecular ions ([M](-)) at m/z 140.22631 [C(3) (10)B(9)H(14)](-), m/z 196.28883 [C(7) (10)B(9)H(22)](-), m/z 224.32032 [C(9) (10)B(9)H(26)](-), m/z 252.35133 [C(11) (10)B(9)H(30)](-) and m/z 280.38354 [C(13) (10)B(9)H(34)](-) at the normal tube lens voltage setting of -90 V, which was an instrumental parameter value selected in the tuning operation. Additional [M-nH(2)](-) (n = 1-4) ions were observed in the mass spectra when higher tube lens voltages were applied, i.e., -140 V. High-resolution FTICR-MS data revealed the accurate masses of fragment ions, bearing either an even or an odd number of electrons. Collision-induced dissociation of the [M-nH(2)](-) ions (n = 0-4) in the quadrupole linear ion trap (LTQ) analyzer confirmed the loss of hydrogen molecules from the molecular ions. It is suggested that the loss of H(2) molecules from the alkyl chain is a consequence of the stabilization effect of the nido-carborane charged polyhedral skeleton.

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The Molecular Structure of (PSH⁺)(nido-7,8-C₂B₉H₁₂^-) Determined by Neutron Diffraction (PS = Proton Sponge, 1,8-Bis(dimethylamino)naphthalene)

Cited by 44 publications

References 29 publications

A new look at the structure and reactivity of 10-vertex nido-dicarbaboranes

A new look at the structure and reactivity of 10-vertex nido-dicarbaboranes

Bond lengths in organic and metal-organic compounds revisited:X—H bond lengths from neutron diffraction data

Mass spectrometric evidence for collisionally induced removal of H₂ from monoanions of ¹⁰B nido‐carborane derivatives investigated by electrospray ionization quadrupole linear ion trap and Fourier transform ion cyclotron resonance mass spectrometry

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The Molecular Structure of (PSH+)(nido-7,8-C2B9H12-) Determined by Neutron Diffraction (PS = Proton Sponge, 1,8-Bis(dimethylamino)naphthalene)

Cited by 44 publications

References 29 publications

A new look at the structure and reactivity of 10-vertex nido-dicarbaboranes

A new look at the structure and reactivity of 10-vertex nido-dicarbaboranes

Bond lengths in organic and metal-organic compounds revisited:X—H bond lengths from neutron diffraction data

Mass spectrometric evidence for collisionally induced removal of H2 from monoanions of 10B nido‐carborane derivatives investigated by electrospray ionization quadrupole linear ion trap and Fourier transform ion cyclotron resonance mass spectrometry

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The Molecular Structure of (PSH⁺)(nido-7,8-C₂B₉H₁₂^-) Determined by Neutron Diffraction (PS = Proton Sponge, 1,8-Bis(dimethylamino)naphthalene)

Mass spectrometric evidence for collisionally induced removal of H₂ from monoanions of ¹⁰B nido‐carborane derivatives investigated by electrospray ionization quadrupole linear ion trap and Fourier transform ion cyclotron resonance mass spectrometry