2-Chlorobenzoate Complex of Cu(II): Unexpected Appearance of Halogen···Halogen Contacts in Solid State

Halogen Bonding Channels for Magnetic Exchange in Cu(II) Complexes with 2,5‐Di(methylthio)‐1,3,4‐thiadiazole

“…), and very close to zero positive energy density (0.001 a.u.) in these bond critical points (3, −1) and estimated strength of appropriate contacts (0.9–1.8 kcal/mol) are typical for weak noncovalent interactions involving halogen atoms in similar chemical systems [22,64–72] . The balance between the Lagrangian kinetic energy G( r ) and potential energy density V( r ) at the bond critical points (3, −1) (the ratio −G( r )/V( r ) >1) reveals that a covalent contribution in all intermolecular interactions S⋅⋅⋅X (X=Cl and Br) in the X‐ray structures 1 and 2 is absent [73] .…”

“…in these bond critical points (3, À 1) and estimated strength of appropriate contacts (0.9-1.8 kcal/mol) are typical for weak noncovalent interactions involving halogen atoms in similar chemical systems. [22,[64][65][66][67][68][69][70][71][72] The balance between the Lagrangian kinetic energy G(r) and potential energy density V(r) at the bond critical points (3, À 1) (the ratio À G(r)/V(r) > 1) reveals that a covalent contribution in all intermolecular interactions S•••X (X = Cl and Br) in the X-ray structures 1 and 2 is absent. [73] The Laplacian of electron density is typically decomposed into the sum of contributions along the three principal axes of maximal variation, giving the three eigenvalues of the Hessian matrix (λ 1 , λ 2 and λ 3 ), and the sign of λ 2 can be utilized to distinguish bonding (attractive, λ 2 < 0) weak interactions from non-bonding ones (repulsive, λ 2 > 0).…”

The Unconventional Noncovalent Interactions Control: Crystallographic and Theoretical Analyses of the Crystalline Structure of 1,1′‐(1‐Chloro‐4‐methoxyphenyl)dibenzene as a Case Study

“…This type I CÀ Cl•••ClÀ C geometry is found in a significant number of chlorinated crystal structures. [65] Although they are relatively weak, these contacts have been shown to play a role in the packing and properties of several molecular crystals , [31,66] The network of unconventional non-covalent interactions described above forms a complex molecular packing that extends in three dimensions (Figure 3).…”

Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

“…In recent years, several studies have articulated the predilection of halogens to participate in s-hole interactions, foregrounding the premier role of halogenÁ Á Áhalogen contacts in materials science and crystal engineering. [34][35][36] To be precise, halogens exhibited an elegant propensity to participate in donor-acceptor interactions within two different types of halogenÁ Á Áhalogen contacts; [36][37][38][39] type I: in which the A-halogenÁ Á Áhalogen angle (y 1 ) is nearly equal to the halogenÁ Á Áhalogen-A angle (y 2 ); and type II: in which the y 1 angle is about 1801 and y 2 is about 901 (see Fig. 1).…”