Exploring 3D non-interpenetrated metal–organic framework with malonate-bridged Co(II) coordination polymer: structural elucidation and theoretical study. (2nd December 2017)

• Record Type: Journal Article
• Authors: Hossain, Anowar; Mandal, Tripti; Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Frontera, Antonio; Seth, Saikat Kumar; Mukhopadhyay, Subrata
• Is Part Of: Phase transitions. Volume 90:Number 12(2017)
• Page Start: 1193
• Page End: 1204
• Publication Date: 2017-12-02
• Subjects: Bi-layer network -- coordination polymer -- DFT study -- metal organic framework -- tetranuclear Co-Cluster; Phase transformations (Statistical physics) -- Periodicals; 530.47405
• DOI: 10.1080/01411594.2017.1326603
• Languages: English
• ISSNs: 0141-1594

Abstract

ABSTRACT: A Co(II)-based coordination polymer with tetranuclear cobalt(II)-malonate cluster has been easily generated by aqueous medium self-assembly from Cobalt(II) chloride hexahydrate and malonic acid. The structure exhibits a non-interpenetrating, highly undulating two-dimensional (2D) bi-layer network with (4, 4) topology. The crystal structure is composed of infinite interdigitated 2D metal–organic bi-layers which extended to an intricate 3D framework through the interbilayer hydrogen bonds. We have studied energetically by means of Density Functional Theory (DFT) calculations the H-bonding interactions that connect the 2D metal–organic bi-layers. The finite theoretical models have been used to compute conventional O‒H∙∙∙O and unconventional C‒H∙∙∙O interactions which plays a key role to build 3D architecture.