Non-covalent interactions involving remote substituents influence the topologies of supramolecular chains featuring hydroxyl-O–H⋯O(hydroxyl) hydrogen bonding in crystals of (HOCH₂CH₂)₂NC(S)N(H)(C₆H₄Y-4) for Y = H, Me, Cl and NO₂

Abstract

Secondary non-covalent interactions prove crucial in determining the topology of supramolecular chains sustained by conventional O–H⋯O hydrogen bonding.

Ethanol- and heat-mediated phase change from a kinetic (Z′ = 4) polymorph to a thermodynamic (Z′ = 1) polymorph for an N2,6-diaryl-1,3,5-triazine-2,4-diamine

“…38 and 39) using the method described recently. 40 Briefly, the initial conformers were first generated by the Merck Molecular Force Field (MMFF) 41 through the Monte Carlo simulation approach, 42 available in Spartan’16, 38,39 and then subjected to geometry-optimisation using the ab initio HF/3-21G model 43,44 followed by energy calculations via the long-range corrected wB97XD density functional with Grimme's D2 dispersion model 45 coupled with Pople's 6-31G(d) basis set. 46 Upon the elimination of the redundant conformers with minor conformational changes and those exceeding the 5 kcal mol −1 energy cut-off, the remaining conformers were subsequently submitted for optimisation in Gaussian16 (ref.…”

Variable non-covalent interactions in the crystals of a series of 4-Y-benzyl pyrrolidine-1-carbodithioates: Y = Cl, Br, I, Me and NO2

“…31,32 Prominent among these are S-benzyl esters 33 as are pyrrolidine dithiocarbamates. [34][35][36] As an extension of work exploring the potential biological activity of metal dithiocarbamates, including pyrrolidine derivatives, [37][38][39] and systematic studies of molecules that differ only in the nature of a small substituent, [40][41][42][43] a series of five S-benzyl esters of pyrrolidine dithiocarbamate were investigated which differ in the nature of the substituent in the 4-position of the terminal phenyl group. Of particular interest was to ascertain how systematically changing the halogen atom influences the molecular packing.…”

Structural systematics in isomorphous binary co-crystal solvates comprising 2,2′-dithiodibenzoic acid, 4-halobenzoic acid and dimethylformamide (1 : 1 : 1), for halide = chloride, bromide and iodide

“…29,30 In the organic solid-state, such considerations have attracted many systematic studies. [31][32][33][34][35][36][37][38][39][40][41][42][43][44] While these studies have largely focussed upon singlecomponent crystals, increasingly, attention has been directed to evaluating similar phenomena in multi-component crystals. [45][46][47][48][49][50][51] Not surprisingly, the majority of the aforementioned studies of both single-and multi-component crystals involve the interchange of halides.…”