The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine

Powell, B. M.; Heal, K.M.; Torrie, B. H.

doi:10.1080/00268978400102741

Cited by 102 publications

(72 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7 The crystal structure of the solid Cl 2 , Br 2 and I 2 are available in the literature but in the three cases, the molecules adopt a disposition that corresponds to halogen bond of type II (θ 1 ≅ 170º and θ 2 ≅103º). 38,39 The intermolecular distances in solid phase are always slightly larger than those reported here, 3.330, 3.367 and 3.500 Å, respectively. θ in degrees (º).…”

Section: Computational Detailscontrasting

confidence: 61%

Double Hole–Lump Interaction between Halogen Atoms

2015

View full text Add to dashboard Cite

In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen-halogen contacts in the complexes R-X···X-R (with R = -H, -Cl, -F and X = Cl, Br, I). AIM, NBO, and MEP analyses have been used to characterize X···X interactions. Formation of the unusual X···X interactions leads to a significant increase of electron charge density in the bonding region between the two halogen atoms. The geometry and stability of these complexes is mainly due to electrostatic interactions lump(X1) → hole(X2) and lump(X2) → hole(X1) [or equivalently [VS,min(X1) → VS,max(X2) and VS,min(X2) → VS,max(X1)] and the charge transfers LP(X1) → σ*(R-X2) and LP(X2) → σ*(R-X1). In other words, these findings suggest that the electrostatic interactions and the charge transfer play a substantial role in determining the optimal geometry of these complexes, as in conventional halogen bonds, even though the dispersion term is the most important attractive term for all the complexes studied here, save one.

show abstract

Section: Computational Detailscontrasting

confidence: 61%

Double Hole–Lump Interaction between Halogen Atoms

2015

View full text Add to dashboard Cite

show abstract

“…%(56.1 mol %), respectively.T he way better solubility of chlorine in the latter is due to the formation of polychloride anions (see Raman spectrum in the Supporting Information, Figure S1 Theb ond lengths of the coordinated chlorine molecules (1-1' and 8-8')a re only slightly elongated by 5pm compared to that found in the crystal structure of Cl 2 (199.4(2) pm). [15] This is already known from coordinated Cl 2 units. [11] An additional Cl 2 unit (6-7) is coordinating endon;t hat is,o rthogonally to the chain.…”

Section: ···Cl 2 ]mentioning

confidence: 91%

A 2D Polychloride Network Held Together by Halogen–Halogen Interactions

Brückner¹,

Haller²,

Steinhauer³

et al. 2015

Angew Chem Int Ed

View full text Add to dashboard Cite

In a eutectic mixture of two ionic liquids, we have synthesized and crystallized the new polychloride compound [Et4 N]2 [(Cl3 )2 ⋅Cl2 ] that exhibits a periodic 2D polychloride network acting as an anionic layer. Based on its low melting point and vapor pressure, this compound can be described as a room-temperature ionic liquid. The compound was fully characterized by IR and Raman spectroscopy as well as single-crystal X-ray structure determination. The characterization was complemented by solid-state quantum-chemical calculations confirming the results of the experimental work.

show abstract

“…In an extensive program of investigation into the structures and dynamics of molecular solids composed of simple molecules, we have previously determined the crystal structures of several molecular crystals using the technique of neutron powder profile refinement I- [1][2][3][4][5][6]. The molecular dynamics of several of these solids has been studied using both optical [7,8] and inelastic neutron scattering techniques [9].…”

Section: Introductionmentioning

confidence: 99%

The crystal structure of formaldehyde

1989

Self Cite

View full text Add to dashboard Cite

The crystal structure of formaldehyde was determined at 15 K by neutron powder profile measurements. The space group is P421c, D24d, with eight molecules per unit cell. These molecules are arranged in four-member squares with strong C--O bonds linking members of a square. There are no very short bonds between the squares so the 'intersquare' bonding is through van der Waals and eelectrostatic forces.

show abstract

The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine

Cited by 102 publications

References 20 publications

Double Hole–Lump Interaction between Halogen Atoms

Double Hole–Lump Interaction between Halogen Atoms

A 2D Polychloride Network Held Together by Halogen–Halogen Interactions

The crystal structure of formaldehyde

Contact Info

Product

Resources

About