Chlorine, Bromine, and Iodine Solid-State NMR

Bryce, David L.; Widdifield, Cory M.; Chapman, Rebecca P.; Attrell, Robert J.

doi:10.1002/9780470034590.emrstm1214

Cited by 12 publications

(11 citation statements)

References 85 publications

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“…abundance and reasonably high Larmor frequency, and thus could be considered a high receptivity nucleus. However, due to its very high quadrupole moment (À69.6 fm 2 ), 65 127 I NMR must be restricted to systems with a relatively high symmetry 66 (for MAPbI 3 , preliminary 127 I NMR spectra have been reported in ref. 13).…”

Section: N Nmrmentioning

confidence: 99%

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and¹²⁷I NQR

Senocrate

Moudrakovski

Maier

2018

Phys. Chem. Chem. Phys.

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We explore the short-range ion dynamics in methylammonium lead iodide (MAPbI3, the archetypal halide perovskite) by means of solid-state NMR (1H, 13C, 14N, 15N and 207Pb) and Nuclear Quadrupolar Resonance (127I NQR), in combination with molecular dynamics simulations. We focus on the rotational motion of the methylammonium (MA) cation, and on the interaction between MA and the inorganic lattice, since these processes are linked to electronic carrier lifetimes, optical and electronic properties and even structural stability of this promising solar cell material. We show that the motion of the MA cation can be described by a bi-axial rotation, with similar interactions of CH3 and NH3+ groups with the inorganic framework. This motion becomes nearly isotropic above the cubic phase transition, dominating the spin-lattice relaxation of 1H, 13C and 15N through spin-rotational interactions. In addition, we observe strong cross-relaxation between 207Pb and 127I, which fully controls spin-spin and spin-lattice relaxation in 207Pb.

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Section: N Nmrmentioning

confidence: 99%

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and¹²⁷I NQR

Senocrate

Moudrakovski

Maier

2018

Phys. Chem. Chem. Phys.

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“…The antishielding factor has av alue of 43.0, 81.0, and 163.0 for 35/37 Cl, 79/81 Br,a nd 127 I, respectively. [78] The comparison of the EFG across the halides will allow for the electronic charged istributions at the halide participating in ah ydrogen and halogen bond in the CÀI•••X À •••HÀN + motif to be compared. An NLMO analysisw as performed in order to quantifyt he contributions 79,81 Br solid-stateNMR parameters for the hydrochloride salts and hydrobromide salts of 2-IEP and 3-IEP.…”

Section: Hs Olid-state Nmr Spectroscopymentioning

confidence: 99%

Comparing the Halogen Bond to the Hydrogen Bond by Solid‐State NMR Spectroscopy: Anion Coordinated Dimers from 2‐ and 3‐Iodoethynylpyridine Salts

Szell

Cavallo

Terraneo

et al. 2018

Chemistry A European J

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Halogen bonding is an increasingly important tool in crystal engineering, and measuring its influence on the local chemical and electronic environment is necessary to fully understand this interaction. Here, we present a systematic crystallographic and solid-state NMR study of self-complementary halogen-bonded frameworks built from the halide salts (HCl, HBr, HI, HI ) of 2-iodoethynylpyridine and 3-iodoethynylpyridine. A series of single crystal X-ray structures reveals the formation of discrete charged dimers in the solid state, directed by simultaneous X ⋅⋅⋅H-N hydrogen bonds and C-I⋅⋅⋅X halogen bonds (X=Cl, Br, I). Each compound was studied using multinuclear solid-state magnetic resonance spectroscopy, observing H to investigate the hydrogen bonds and C, Cl, and Br to investigate the halogen bonds. A natural localized molecular orbital analysis was employed to help interpret the experimental results. H SSNMR spectroscopy reveals a decrease in the chemical shift of the proton participating in the hydrogen bond as the halogen increases in size, whereas the C SSNMR reveals an increased C chemical shift of the C-I carbon for C-I⋅⋅⋅X relative to C-I⋅⋅⋅N halogen bonds. Additionally, Cl and Br SSNMR, along with computational results, have allowed us to compare the C-I⋅⋅⋅X halogen bond involving each halide in terms of NMR observables. Due to the isostructural nature of these compounds, they are ideal cases for experimentally assessing the impact of different halogen bond acceptors on the solid-state NMR response.

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“…In this context, apatite‐based ceramics have been shown to be an attractive and realistic option, allowing the incorporation of iodine in the form of iodide I − (using mixed vanadate/phosphate lead apatites as host matrices) or iodate IO 3 − (using calcium phosphate apatites) . However, despite the importance of iodine in materials science, very few 127 I NMR experiments have been reported to date …”

Section: Introductionmentioning

confidence: 99%

⁸⁷Sr, ¹¹⁹Sn, ¹²⁷I Single and {¹H/¹⁹F}‐Double Resonance Solid‐State NMR Experiments: Application to Inorganic Materials and Nanobuilding Blocks

et al. 2016

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Chlorine, Bromine, and Iodine Solid-State NMR

Cited by 12 publications

References 85 publications

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and¹²⁷I NQR

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and¹²⁷I NQR

Comparing the Halogen Bond to the Hydrogen Bond by Solid‐State NMR Spectroscopy: Anion Coordinated Dimers from 2‐ and 3‐Iodoethynylpyridine Salts

⁸⁷Sr, ¹¹⁹Sn, ¹²⁷I Single and {¹H/¹⁹F}‐Double Resonance Solid‐State NMR Experiments: Application to Inorganic Materials and Nanobuilding Blocks

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Chlorine, Bromine, and Iodine Solid-State NMR

Cited by 12 publications

References 85 publications

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and127I NQR

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and127I NQR

Comparing the Halogen Bond to the Hydrogen Bond by Solid‐State NMR Spectroscopy: Anion Coordinated Dimers from 2‐ and 3‐Iodoethynylpyridine Salts

87Sr, 119Sn, 127I Single and {1H/19F}‐Double Resonance Solid‐State NMR Experiments: Application to Inorganic Materials and Nanobuilding Blocks

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Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and¹²⁷I NQR

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and¹²⁷I NQR

⁸⁷Sr, ¹¹⁹Sn, ¹²⁷I Single and {¹H/¹⁹F}‐Double Resonance Solid‐State NMR Experiments: Application to Inorganic Materials and Nanobuilding Blocks