Synthons for supramolecular assemblies: Synthesis of new triazine-core polyhydroxylated and multi-N-donor compounds

The synthesis of new triazine-core polyhydroxylated and multi-N-donor compounds are being reported. The reaction of 2,4,6-tris(4-n-butylaminophenyl)triazine (1) with cyanuric chloride provided star-shaped fragment (2) with six reactive chloro-substituents. Upon treatment of this fragment with bis(2-hydroxyethyl)amine (3a) and bis(2-pyridylmethyl)amine (3b), functionalized polyhydroxylated (4a) and multi-N-donor compounds (4b) were obtained in high yields through nucleophilic aromatic substitution. These functionalized compounds are expected to have unique applications in supramolecular self-assembly and material chemistry

Synthesis and fluorine-mediated interactions in methanol-encapsulated solid state self-assembly of an isatin-thiazoline hybrid

International audienceAn exciting isatin-thiazoline hybrid molecule 2 having -C=N-N=C- linkage has been synthesized in 88% yield by the reaction of 5-fluoroisatin with N-(4-fluorophenyl)hydrazinecarbothioamide followed by condensation of the resultant isatin-thiosemicarbazone intermediate with p-chlorophenacyl bromide. The solid state self-assembly of this hybrid molecule was studied by X-ray crystallographic technique. A layered assembly composed of 1D-chains with methanol molecules encapsulated between every two chains is obtained, making a bi-chain sandwich like structure. The supramolecular forces involved in the stabilization of this structure are importantly fluorine-mediated interactions (C-H···F, F···S and F···π) along with others i.e. N-H···O, O-H···O, C-H···O, Cl···π, C-H···π and π···π interactions. To the best of our knowledge, this is the first example of solid state fluorine-mediated C-H···F, F···S and F···π interactions found in a family of isatin-based compound

Easy access to crystalline indolines via hydrogen bond transfer

Several indoline derivatives with specific geometries are biologically active and have inhibitor properties. Many indolines are a key part of natural products. Much attention has been focused on the development of synthetic routes for their easy access. Current synthesis depends largely on metal catalysis, iodine reagents, and Oxone. To date, no synthetic route has been established that is metal‐free, reagent‐free, and environmentally friendly and provides a base for green chemistry. Here, we report the first facile metal‐free and reagent‐free synthesis of indoline derivatives, which could potentially be influential in the design of new biologically active compounds. The synthesis proceeds through intramolecular amination between a urea nucleophile and unactivated alkene. The ring closure occurs in a few hours in the presence of pre‐dried silica gel and gives good yields of indolines products, but in the absence of silica gel, the ring closure occurred overnight with stirring in dry solvent. An electron withdrawing group at the substituted aryl moiety of ureas increases the hydrogen bond donor ability of substrates that mediate the internal proton transfer at the terminal alkene and results in facile amination to give the indoline product with an “in plane” orientation of the carbonyl group and aromatic part of indoline framework. Such orientation in indolines is important for potent biological activities

Framework of a New Theory: Logistics Strategic Communication

Objective: The goal of this research is to build up a determined model of creation that unequivocally sees the arising tasks and scenarios of logistics in getting over new hoarding frameworks and authoritative designs and legitimate plans that have made due to new serious market pressure and competitiveness with a framework of a new theory ‘logistics strategic communication theory’. Methodology: The research method used for this research paper is contextual analysis. Findings: Logistics executives is a practice for organizations since it promotes competition and achieves improvements in the interest of the organizations. Logistics get combined into the general administration of the organization, bringing about a progression of data between various cycles and entertainers associated with the inventory network. Implications: The presentation of ICT and the exceptional mechanical upheaval have made another serious climate, in light of the globalization of the economy and solid rivalry. Given this climate, organizations should confront making due in their areas, since it influences their worth chain. Hence, associations should overhaul their measures, figure out how to utilize ICT and speculations both unmistakable and elusive, to adjust to this new circumstance. Organizations, since it improves rivalry and accomplish enhancements in the benefit of them

Molecular duplexes featuring NH···N, CH···O and CH···π interactions in solid-state self-assembly of triazine-based compounds

Synthetic supramolecular structures constructed through the cooperative action of numerous non-covalent forces are highly desirable as models to unravel and understand the complexity of systems created in nature via self-assembly. Taking advantage of the low cost of 2,4,6-trichloro-1,3,5-triazine (cyanuric chloride) and the sequential nucleophilic substitution reactions with almost all types of nucleophiles, a series of six structurally related novel s-triazine derivatives 1–6 were synthesized and structurally characterized based on their physical, spectral and crystallographic data. The solid-state structures of all the six compounds showed intriguing and unique molecular duplexes featuring NH···N, CH···O and CH···π interactions. Careful analysis of different geometric parameters of the involved H-bonds indicates that they are linear, significant and are therefore responsible for guiding the three-dimensional structure of these compounds in the solid state. The prevalence of sextuple hydrogen bond array-driven molecular duplexes and the possibility of structural modifications on the s-triazine ring render these novel triazine derivatives 1–6 attractive as a platform to create heteroduplex constructs and their subsequent utility in the field of supramolecular chemistry and crystal engineering

Spectroscopic (FT-IR, Raman, NMR and UV-vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one

Gokce, Halil/0000-0003-2258-859X; Naseer, Muhammad Moazzam/0000-0003-2788-2958WOS: 000342254500042In this study, the molecular structure and vibrational and electronic transition spectra and H-1 and C-13 NMR chemical shift values (gas phase and in chloroform solvent), HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic properties and Mulliken atomic charges of (E)-344-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one molecule, C20H22O2, which has many biological activities have been calculated using the DFT/B3LYP method with 6-311++G(d,p) basis set in the ground state. The obtained results indicate a good harmony among the calculated and the experimental FT-IR, Raman, UV vis. (in methanol solvent) and H-1 and C-13 NMR (in chloroform-d solvent) spectra of the mentioned compound. (C) 2014 Elsevier B.V. All rights reserved.Higher Education Commission of PakistanHigher Education Commission of PakistanThe author AA is grateful to Higher Education Commission of Pakistan for financial support

Solid state structural and theoretical investigations of a biologically active chalcone

Naseer, Muhammad Moazzam/0000-0003-2788-2958WOS: 000372381400016The computational methods are presently emerging as an efficient and reliable tool for predicting structural properties of biologically important compounds. In the present manuscript, the solid state structural and theoretical investigations of a biologically active chalcone i-e (E)-3-(4-(hexyloxy)phenyl)1-phenylprop-2-en-1-one (6c) have been reported. The solid state structure of 6c was measured by X-ray crystallographic technique whereas the optimized molecular geometry, vibrational frequencies, the simulated UV-vis spectra (in gas and in methanol solvent), H-1 and C-13 NMR chemical shift (in gas and in chloroform solvent) values, HOMO-LUMO analysis, the molecular electrostatic potential (MEP) surface and thermodynamic parameters were calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The results of the theoretical investigations were found to be in good agreement with experimental data. (C) 2016 Elsevier B.V. All rights reserved.Higher Education Commission (HEC) of PakistanHigher Education Commission of PakistanWe are highly grateful to Higher Education Commission (HEC) of Pakistan for providing financial support to carryout the synthetic work

CCDC 895718: Experimental Crystal Structure Determination

Related Article: Zia-ur- Rehman, Muhammad Moazzam Naseer, Afzal Shah, Saqib Ali and Auke Meetsma|2015|Heteroat.Chem.|26|123|doi:10.1002/hc.21222,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

CCDC 895717: Experimental Crystal Structure Determination

Related Article: Zia-ur- Rehman, Muhammad Moazzam Naseer, Afzal Shah, Saqib Ali and Auke Meetsma|2015|Heteroat.Chem.|26|123|doi:10.1002/hc.21222,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.