NDLI: Visualizing the distinctly different crystal-to-crystal structural dynamism and sorption behavior of interpenetration-direction isomeric coordination networks

Content Provider	Royal Society of Chemistry (RSC)
Author	Zhou, Dong-Dong Chen, Xiao-Ming Zhang, Jie-Peng Zhang, Wei-Xiong Liao, Pei-Qin He, Chun-Ting Wang, Bao-Ying
Copyright Year	2014
Abstract	We show here that the interpenetration direction can be more important than the interpenetration number for the porosity, stability, framework flexibility and sorption behaviors of porous coordination frameworks. Solvothermal reactions of Zn(NO3)2 and a shape-asymmetric ligand 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (H2mpba) in different solvents/templates gave three isomeric frameworks [Zn(Hmpba)2] (1, 2, 3) possessing the same polar dia networks and 4-fold interpenetration. However, their polar nets adopt parallel, orthogonal, and anti-parallel arrangements, respectively, giving very similar voids but totally different pore shapes for 1 and 2, and a nonporous structure for 3. Thermogravimetry, powder X-ray diffraction, and sorption analyses revealed remarkably different framework flexibilities and multi-step gas sorption behavior, in which 1 selectively adsorbs CO2 over N2, 2 adsorbs both CO2 and N2, while 3 adsorbs neither CO2 nor N2. Although these compounds cannot retain their single-crystallinity after structural transformations and their complicated structures hinder conventional structural characterization techniques, we successfully combined first-principle calculations and computational simulations to solve the crystal structures of their activated phases, and developed a dynamic computational simulation method combining sorption simulated annealing, molecular mechanics and grand canonical Monte Carlo modelling to perfectly simulate the CO2 adsorption/desorption isotherms and visualize the accompanying continuous/abrupt structural transformations, demonstrating the important role of interpenetration-direction isomerism in functional porous materials.
Starting Page	4755
Ending Page	4762
Page Count	8
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	5
Issue Number	12
Journal	Chemical Science
DOI	10.1039/c4sc01505c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Monte Carlo method Acid Hmpba Thermogravimetric analysis Ligand Orthogonality Sorption X-ray crystallography Molecular mechanics Monte Carlo Adsorption Simulated annealing Porosity
Content Type	Text
Resource Type	Article
Subject	Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Chemical transformations of a crystalline coordination polymer: a multi-stage solid–vapour reaction manifold

A 2-D coordination polymer incorporating cobalt(ii), 2-sulfoterephthalate and the flexible bridging ligand 1,3-di(4-pyridyl)propane

Hydrogen storage and selective carbon dioxide capture in a new chromium(iii)-based infinite coordination polymer

Syntheses, structures and gas sorption properties of two coordination polymers with a unique type of supramolecular isomerism

Guest dependent reversible single-crystal to single-crystal structural transformation in a flexible Gd(iii)-coordination polymer

Protein structure refinement using a quantum mechanics-based chemical shielding predictor

Gas confinement in compartmentalized coordination polymers for highly selective sorption

Solution of an organic crystal structure from X-ray powder diffraction data by a generalized rigid-body Monte Carlo method: crystal structure determination of 1-methylfluorene

Crystal engineering of a family of hybrid ultramicroporous materials based upon interpenetration and dichromate linkers

Visualizing the distinctly different crystal-to-crystal structural dynamism and sorption behavior of interpenetration-direction isomeric coordination networks

Similar Documents

Chemical transformations of a crystalline coordination polymer: a multi-stage solid–vapour reaction manifold

A 2-D coordination polymer incorporating cobalt(ii), 2-sulfoterephthalate and the flexible bridging ligand 1,3-di(4-pyridyl)propane

Hydrogen storage and selective carbon dioxide capture in a new chromium(iii)-based infinite coordination polymer

Syntheses, structures and gas sorption properties of two coordination polymers with a unique type of supramolecular isomerism

Guest dependent reversible single-crystal to single-crystal structural transformation in a flexible Gd(iii)-coordination polymer

Protein structure refinement using a quantum mechanics-based chemical shielding predictor

Gas confinement in compartmentalized coordination polymers for highly selective sorption

Solution of an organic crystal structure from X-ray powder diffraction data by a generalized rigid-body Monte Carlo method: crystal structure determination of 1-methylfluorene

Crystal engineering of a family of hybrid ultramicroporous materials based upon interpenetration and dichromate linkers

Visualizing the distinctly different crystal-to-crystal structural dynamism and sorption behavior of interpenetration-direction isomeric coordination networks