Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Nitrogen-rich dual linker MOF catalyst for room temperature fixation of CO2 via cyclic carbonate synthesis: DFT assisted mechanistic study Subject The topic of the resource 2D MOFCO2; DFT; Mono coordinated imidazole; Nitrogen rich Description An account of the resource The benign synthesis of a novel Zn based Lewis acid-base bifunctional metal-organic framework (ITH-1) and its room temperature catalytic ability for the chemical fixation of carbon dioxide via cyclic carbonate synthesis is reported herein. ITH-1 is characterized by the presence of mono coordinated pendant imidazole groups throughout the framework inducing Lewis basicity. The synthesized material is crystallized in the monoclinic space group as revealed by the Single Crystal X-ray Diffraction Analysis and possesses a 2 D non-planar interdigitated network wherein the neighbouring sheets are connected via strong hydrogen bonding (1.947 . ITH-1 was characterized thoroughly via various physicochemical analyses such as XRD, FT-IR, Raman, FE-SEM, CHN, ICP, TGA and was found thermally stable up to 300 ?C. The co-existence of accessible and active Lewis acid (Zn) Lewis base (imidazole) moieties rendered ITH-1 the potential to catalyse the cycloaddition of CO2 with propylene oxide under solvent and co-catalyst free conditions (~95% conversion) at moderate temperatures with remarkable reusable performance (over 5 times). ITH-1 manifested excellent CO2 conversion even under room temperature and 1 bar pressure in the presence of a co-catalyst. Density Functional Theory (DFT) calculations utilizing M06 functional were exercised to envisage the mechanism behind the successful CO2 conversion by ITH-1 at room temperature and were found to be in clear agreement with the experimental results. 2022 Elsevier Ltd Creator An entity primarily responsible for making the resource Kuruppathparambil R.R.; Robert T.M.; Pillai R.S.; Pillai S.K.B.; Kalamblayil Shankaranarayanan S.K.; Kim D.; Mathew D. Source A related resource from which the described resource is derived Journal of CO2 Utilization, Vol-59 Publisher An entity responsible for making the resource available Elsevier Ltd Date A point or period of time associated with an event in the lifecycle of the resource 2022-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.jcou.2022.101951" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.jcou.2022.101951</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126961871&amp;doi=10.1016%2Fj.jcou.2022.101951&amp;partnerID=40&amp;md5=c48984bdf447e7e390791fd661affd2f" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126961871&amp;doi=10.1016%2fj.jcou.2022.101951&amp;partnerID=40&amp;md5=c48984bdf447e7e390791fd661affd2f</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 22129820 Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Kuruppathparambil R.R., Polymers and Special Chemicals Division, PSCG/PCM, Vikram Sarabhai Space Centre, Indian Space Research Organization, Thiruvananthapuram, India; Robert T.M., Polymers and Special Chemicals Division, PSCG/PCM, Vikram Sarabhai Space Centre, Indian Space Research Organization, Thiruvananthapuram, India; Pillai R.S., Department of Chemistry, Christ University, Bengaluru, 560029, India; Pillai S.K.B., Polymers and Special Chemicals Division, PSCG/PCM, Vikram Sarabhai Space Centre, Indian Space Research Organization, Thiruvananthapuram, India; Kalamblayil Shankaranarayanan S.K., Polymers and Special Chemicals Division, PSCG/PCM, Vikram Sarabhai Space Centre, Indian Space Research Organization, Thiruvananthapuram, India; Kim D., Centre for Advanced Specialty Chemicals, Korea Research Institute of Chemical Technology, Ulsan, South Korea; Mathew D., Polymers and Special Chemicals Division, PSCG/PCM, Vikram Sarabhai Space Centre, Indian Space Research Organization, Thiruvananthapuram, India