Nuclear quadrupole resonance of charge transfer complexes. I. The trihalide ions

Bowmaker, GA; Hacobian, S

doi:10.1071/ch9680551

Cited by 41 publications

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“…Already in the early 1970s, the 127 I NQR frequencies of α,ω-diiodoperfluoroalkanes were reported to change in complexes with secondary and tertiary amines, and the effect was attributed to charge-transfer phenomena. 463 A series of NQR studies of trihalide ions 372 and complexes of dihalogens with various amines, including 3,5-dibromopyridine, 464 3,5-dichloropyridine, 465 and trimethylamine, 466 afforded conclusions analogous to those discussed above on the role of charge-transfer phenomena in the formation of complexes.…”

Section: Chemical Reviewsmentioning

confidence: 81%

The Halogen Bond

et al. 2016

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The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is now, and, perhaps, where it is going. The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.

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Section: Chemical Reviewsmentioning

confidence: 81%

The Halogen Bond

et al. 2016

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“…NQR studies have been performed on halogen bonded compounds. − Solid-state NMR of 35 Cl boasts some advantages over pure 35 Cl NQR, such as being able to simultaneously measure both C Q and η in a single one-dimensional spectrum on a powdered sample. Although the NMR spectra are broad (several MHz), one does not have to search for the resonance frequency.…”

Section: Introductionmentioning

confidence: 99%

³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles

Szell

Bryce

2016

J. Phys. Chem. C

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Halogen bonding is a noncovalent interaction between the electrophilic region of a halogen (σ-hole) and an electron donor, which has gained popularity in the field of crystal engineering due to its strength and linearity. Here, we present a 35Cl solid-state NMR study of chlorine atoms as halogen bond donors, with interpretation aided by crystallographic symmetry and computational chemistry. In a series of chlorinated benzonitrile compounds, the magnitude of the 35Cl quadrupolar coupling constant (C Q) was found to increase, and the quadrupolar asymmetry parameter (η) was found to decrease upon halogen bonding. A natural localized molecular orbital (NLMO) analysis attributes these changes to an increase in the contribution from the lone pair NLMOs to |C Q|. This is distinguished from a short proton-chlorine contact, which causes an increase in the magnitude of the σ-bond contribution and a decrease in the lone pair contribution, resulting in an overall decrease in |C Q|. This first direct 35Cl solid-state NMR study of chlorine as a halogen bond donor provides new physical insight into the relationship between NMR observables and the halogen bond.

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“…For example, Semin et al reported changes in the 127 I NQR frequencies of I(CF 2 ) 2 I when it halogen bonds with NH(C 2 H 5 ) 2 [41]. Bowmaker has also made significant contributions in this area [57][58][59][60].…”

Section: Ssnmr and Nqr Studies Of The Halogen Bond Donor (R-x): Covalmentioning

confidence: 95%

Solid-State NMR Study of Halogen-Bonded Adducts

Bryce

Viger‐Gravel

2014

Topics in Current Chemistry

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Nuclear magnetic resonance (NMR) spectroscopy offers unique insights into halogen bonds. NMR parameters such as chemical shifts, quadrupolar coupling constants, J coupling constants, and dipolar coupling constants are in principle sensitive to the formation and local structure of a halogen bond. Carrying out NMR experiments on halogen-bonded adducts in the solid state may provide several advantages over solution studies including (1) the absence of solvent which can interact with halogen bond donor sites and complicate spectral interpretation, (2) the lack of a need for single crystals or even long-range crystalline order, and (3) the potential to measure complete NMR interaction tensors rather than simply their isotropic values. In this chapter, we provide an overview of the NMR interactions and experiments which are relevant to the study of nuclei which are often found in halogen bonds (RX···Y) including (13)C, (35/37)Cl, (79/81)Br, (127)I, (77)Se, and (14/15)N. Experimental examples based on iodoperfluorobenzene halides, bis(trimethylammonium)alkane diiodide, and selenocyanate complexes, as well as haloanilinium halides, are discussed. Of particular interest is the sensitivity of the isotropic chemical shifts, the chemical shift tensor spans, and the halide nuclear electric quadrupolar coupling tensors to the halogen bond geometry in such compounds. Technical limitations associated with the NMR spectroscopy of covalently-bonded halogens are underlined.

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Nuclear quadrupole resonance of charge transfer complexes. I. The trihalide ions

Cited by 41 publications

References 0 publications

The Halogen Bond

The Halogen Bond

³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles

Solid-State NMR Study of Halogen-Bonded Adducts

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Nuclear quadrupole resonance of charge transfer complexes. I. The trihalide ions

Cited by 41 publications

References 0 publications

The Halogen Bond

The Halogen Bond

35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles

Solid-State NMR Study of Halogen-Bonded Adducts

Contact Info

Product

Resources

About

³⁵Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles