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Highlights: [•] Supramolecular self-assembly. [•] Layer and bi-layer architecture. [•] Cooperativity of noncovalent interactions. [•] Quantification of intermolecular interactions. [•] Hirshfeld surface and fingerprint plot. [ABSTRACT FROM AUTHOR]

Highlights: [•] Structural elucidation from X-ray data. [•] Molecular structure of ortho-hydroxy acetophenone. [•] Intermolecular interactions. [•] Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

Abstract: An anthrilidine derivative of arjunolic acid, namely, anthrylidene methyl arjunolate (1) have been synthesized and characterized by X-ray structural studies with a detailed analysis of Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions in building self-assembled framework. The central six member fused ring, which is flattened due to the presence of a Cbond, adopts a sofa conformation, whereas other fused six member rings assumes chair conformations. All the fused rings have trans fusion except one ring junction, which is in cis fusion. The crystal packing of (1) exhibits intermolecular OO and CO hydrogen bonds forming (7) ring motif and are further linked through Cπ (arene) bonds to generate a framework. The fingerprint plots enabled to decode intermolecular interaction types present in the title crystal structure and the structures retrieved from the Cambridge Structural Database (CSD). A comparison of Hirshfeld surface in the title compound with similar structure retrieved from the CSD has been presented. [Copyright &y& Elsevier]

Abstract: A benzylidene derivative of arjunolic acid, namely, para-nitro benzylidene methyl arjunolate (3) have been synthesized and characterized by X-ray structural studies and the electronic structure was calculated at the DFT level with a detailed analysis of Hirshfeld surface and fingerprint plot facilitating a comparison of intermolecular interactions. The crystal packing of (3) exhibits intermolecular O–H⋯O and C–H⋯O hydrogen bonds forming linear chains propagating parallel to [100] and [010] directions, respectively, which are further linked through C–H⋯π (arene) bonds to generate two-dimensional framework. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that more than two-thirds of the close contacts are associated with weak interactions. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine molecular shapes. The large HOMO–LUMO energy gap indicates a high kinetic stability for the title compound (3). [Copyright &y& Elsevier]

Two chromone derivatives C11H10O3(1) and C11H10O2(2) have been synthesized and characterized by X-ray structural studies with a detailed analysis of the Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions in building different supramolecular architectures. The title compounds are associated through π–stacking interactions and the linear stacking of π–π forces can be thought as the influencing agent for the organization of the title compounds into hydrogen bonded supramolecular layers and are responsible as well for the strengthening of the molecular assembly. Investigation of the intermolecular interactions and crystal packing viaHirshfeld surface analysis reveals that more than two-thirds of the close contacts are associated with weak interactions. The fingerprint plots demonstrate that these weak interactions are important for both local and crystal packing. A comparison of the Hirshfeld surface in the compounds with similar substituted chromone derivatives in the Cambridge Structural Database (CSD) has been presented. [ABSTRACT FROM AUTHOR]

Abstract: The crystal structures of two pyrazole derivatives, C5H10N4O2 (1), which is a neutral species and C8H12N6O3S (2), a nitrate salt, have been determined from single crystal X-ray analysis and their electronic structures were calculated at the DFT level with a detailed analysis of Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions in building different supramolecular architectures. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the close contacts are associated with weak interactions and the fingerprint plots demonstrate these weak interactions. The large HOMO–LUMO energy gap indicates a high kinetic stability of both the compounds in their electron transfer. [Copyright &y& Elsevier]

Abstract: A new nonlinear optical material L-valine L-valinium hydrochloride (VHCl) has been synthesized and identified by CHN test, FT-IR spectroscopy and XRD analysis. Formation of new crystal has been confirmed by single crystal X-ray diffraction analysis. VHCl crystallizes in monoclinic system with cell parameters a=11.144(2)Å, b=5.179(9)Å, c=13.028(2)Å, β=111.85(3)°. Thermal stability of the crystal was investigated using thermogravimetric and differential thermal analysis studies. The suitability of this material for NLO application was studied by optical transmission studies and second harmonic generation (SHG) efficiency measurement by powder method. SHG efficiency of VHCl is found to be comparable to KDP. The molecular geometries and electronic structure of VHCl were calculated at the DFT level using the hybrid exchange-correlation functional, BLYP, PW91, PBE and BP. [Copyright &y& Elsevier]

Abstract: A mononuclear CuII complex [Cu(IDA)(2,2′-dypam)(H2O)]·H2O (1) where H2IDA and 2,2′-dypam are iminodiacetic acid and 2,2´-dipyridylamine, respectively, has been synthesized and characterized by X-ray single crystal structure analysis. The Cu(II) atom exhibits an unsymmetrical elongated octahedral coordination type 4+1+1. X-ray crystallography reveals that complex (1) has an unprecedented fac-O2 +N(apical) IDA conformation, in the trans-site of Cu–N (IDA-like) bond, in contrast with structural co-relations for complexes with Cu/(IDA or IDA-like)/N-heterocyclic donor ratio 1/1/2 and closely related compounds fac-NO+O(apical) IDA-like conformation and one N-heterocyclic donor in the trans-site to the Cu–N (IDA-like) bond. These findings are attributed to the influence of π–π stacking, C–H⋯π interactions in the molecular recognition process. Moreover, the aromatic moieties of 2,2′-dypam are engaged in carbonyl⋯π interaction with the non-coordinated carbonyl groups of IDA ligand and giving rise to a remarkable supramolecular carbonyl–π/π–π/π–carbonyl interactions. [Copyright &y& Elsevier]

• The molecular structures of two synthesized Cu(II)-PDA complexes have been studied using single-crystal X-ray diffraction. • Supramolecular networks in the crystal structures have been explored. • The noncovalent interactions are quantified through hirshfeld surface analysis. • AIM analysis and topological parameters characterize the intermolecular interactions. • Visual representation of noncovalent interactions is performed by NCI plot index. The structural study of two synthesized Cu-PDA (Cu = Copper(II), PDA = deprotonated Pyridine-2,6-dicarboxylic acid) complexes has been carried out using single-crystal X-ray diffraction where complex (1) [Cu(PDA)(H 2 O) 2 ] exhibits one-dimensional (1D) and two-dimensional (2D) supramolecular assemblies and complex (2) [Cu(PDA)(H 2 PDA)]·H 2 O exhibits 1D, 2D, and 3D (three-dimensional) supramolecular networks in their solid-state structure with the aid of intermolecular noncovalent interactions. Lone pair···π/π···lone pair networks are exclusively found in both complex (1) and (2). The intermolecular interactions are characterized through Hirshfeld surface analysis and quantified by 2D fingerprint plot. The noncovalent interactions are further characterized by Bader's theory of 'Atoms in Molecules' (AIM) and 'noncovalent interaction' (NCI) plot and the topological parameters at bond critical points (BCPs) have been evaluated. Therefore, the energetic factors to the stabilization of the crystal structure observed experimentally have been obtained by the computational calculations. [ABSTRACT FROM AUTHOR]

FiveM(II)–malonate complexes having a common formula (C6H9N2)4[MII(C3H2O4)2(H2O)2](PF6)2.(H2O)2(1–5) [where C6H9N2= protonated 3-picoline, M(II) = Ni/Co/Mn/Mg/Zn,C3H4O4= malonic acid, and PF6–= hexafluorophospahte], have been synthesizedand their crystal structures have been determined. Complexes 1–5were found to be isostructural andprotonated 3-picoline has primarily mediated the self-assembly process.Role of a discrete water dimer in complexes 1–5was also studied. Weaker π–interactions havealso played crucial role in stabilizing 1D chain constructed by discrete[MII(C3H2O4)2(H2O)2] units. An additional copper complexnamely, (C6H9N2)4[Cu(C3H2O4)2](PF6)2(6) has been synthesized from the same reagentsand was found to have a completely different structure from the others.Structures of all the complexes are fully described and compared here.Moreover, the lone pair−π and π–πnoncovalent interactions have been analyzed by means of DFT calculations,mainly focusing our attention to the influence of the coordinatingmetal on the strength of the interactions and the interplay betweenhydrogen bonding and π-interactions. We also present here Hirshfeldsurface analysis to investigate the close intermolecular contacts. [ABSTRACT FROM AUTHOR]