The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

Demovič, Lukáš; Kellö, Vladimı́r; Sadlej, Andrzej J.

doi:10.1016/j.cplett.2010.08.040

Cited by 8 publications

(2 citation statements)

References 36 publications

(57 reference statements)

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“…16−24 The muonic Q( 75 As) = 30.0(50) fm 2 currently recommended by IUPAC 25 is believed to be less precise than Q( 75 As) = 31.1(2) fm 2 , recently determined from microwave spectroscopic data for AsP 16 and coupled-cluster calculations performed at the CCSD(T) level of theory. 26 The latter value will therefore be used in this work. Large C Q ( 75 As) values lead to broad and tedious-to-acquire 75 As NMR spectra in solids as the breadth of the central transition (m I = 1/2 to m I = −1/2) can be on the order of megahertz at the applied magnetic fields currently available (vide infra).…”

Section: ■ Backgroundmentioning

confidence: 99%

“…Table provides a list of 75 As and 11 B NMR properties relevant to this study. Arsenic-75 has a moderate nuclear electric quadrupole moment and a fairly large Sternheimer antishielding factor (γ ∞ = −7.09) which leads to generally large nuclear quadrupolar coupling constants (e.g., values on the order of 100 MHz or larger are common). − The muonic Q ( 75 As) = 30.0(50) fm 2 currently recommended by IUPAC is believed to be less precise than Q ( 75 As) = 31.1(2) fm 2 , recently determined from microwave spectroscopic data for AsP and coupled-cluster calculations performed at the CCSD(T) level of theory . The latter value will therefore be used in this work.…”

Section: Introductionmentioning

confidence: 97%

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Spin–Spin Coupling between Quadrupolar Nuclei in Solids: ¹¹B–⁷⁵As Spin Pairs in Lewis Acid–Base Adducts

2015

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Solid-state (11)B NMR measurements of Lewis acid-base adducts of the form R3AsBR'3 (R = Me, Et, Ph; R' = H, Ph, C6F5) were carried out at several magnetic field strengths (e.g., B0 = 21.14, 11.75, and 7.05 T). The (11)B NMR spectra of these adducts exhibit residual dipolar coupling under MAS conditions, allowing for the determination of effective dipolar coupling constants, Reff((75)As,(11)B), as well as the sign of the (75)As nuclear quadrupolar coupling constants. Values of Reff((75)As,(11)B) range from 500 to 700 Hz. Small isotropic J-couplings are resolved in some cases, and the sign of (1)J((75)As,(11)B) is determined. Values of CQ((75)As) measured at B0 = 21.14 T for these triarylborane Lewis acid-base adducts range from -82 ± 2 MHz for Et3AsB(C6F5)3 to -146 ± 1 MHz for Ph3AsBPh3. For Ph3AsBH3, two crystallographically nonequivalent sites are identified with CQ((75)As) values of -153 and -151 ± 1 MHz. For the uncoordinated Lewis base, Ph3As, four (75)As sites with CQ((75)As) values ranging from 193.5 to 194.4 ± 2 MHz are identified. At these applied magnetic field strengths, the (75)As quadrupolar interaction does not satisfy high-field approximation criteria, and thus, an exact treatment was used to describe this interaction in (11)B and (75)As NMR spectral simulations. NMR parameters calculated using the ADF and CASTEP program packages support the experimentally derived parameters in both magnitude and sign. These experiments add to the limited body of literature on solid-state (75)As NMR spectroscopy and serve as examples of spin-spin-coupled quadrupolar spin pairs, which are also rarely treated in the literature.

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Section: ■ Backgroundmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 97%

Spin–Spin Coupling between Quadrupolar Nuclei in Solids: ¹¹B–⁷⁵As Spin Pairs in Lewis Acid–Base Adducts

2015

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On the theoretical description of nuclear quadrupole coupling in Π states of small molecules

Fišer

Polák

2013

Chemical Physics

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Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds

Faucher¹,

Terskikh

Wasylishen³

2014

Solid State Nuclear Magnetic Resonance

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The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

Cited by 8 publications

References 36 publications

Spin–Spin Coupling between Quadrupolar Nuclei in Solids: ¹¹B–⁷⁵As Spin Pairs in Lewis Acid–Base Adducts

Spin–Spin Coupling between Quadrupolar Nuclei in Solids: ¹¹B–⁷⁵As Spin Pairs in Lewis Acid–Base Adducts

On the theoretical description of nuclear quadrupole coupling in Π states of small molecules

Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds

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The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

Cited by 8 publications

References 36 publications

Spin–Spin Coupling between Quadrupolar Nuclei in Solids: 11B–75As Spin Pairs in Lewis Acid–Base Adducts

Spin–Spin Coupling between Quadrupolar Nuclei in Solids: 11B–75As Spin Pairs in Lewis Acid–Base Adducts

On the theoretical description of nuclear quadrupole coupling in Π states of small molecules

Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds

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Product

Resources

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Spin–Spin Coupling between Quadrupolar Nuclei in Solids: ¹¹B–⁷⁵As Spin Pairs in Lewis Acid–Base Adducts

Spin–Spin Coupling between Quadrupolar Nuclei in Solids: ¹¹B–⁷⁵As Spin Pairs in Lewis Acid–Base Adducts