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Synthesis and structural elucidation of a nitro substituted ethynyl-thiourea derivative (NETh) for carbon monoxide (CO) detection

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cris.author.scopus-author-id 55764818200
cris.author.scopus-author-id 13406514000
cris.author.scopus-author-id 57310392800
cris.author.scopus-author-id 57226322662
cris.author.scopus-author-id 56896175900
cris.virtual.department Universiti Malaysia Perlis
cris.virtualsource.department f7a6ddce-33fb-4db7-8ff9-5b8a9dc87c53
dc.contributor.author Adibah Izzati Daud
dc.contributor.author Khairul W.M.
dc.contributor.author Musa F.Z.
dc.contributor.author Mohammed M.
dc.contributor.author Zuki H.M.
dc.date.accessioned 2024-10-03T11:52:26Z
dc.date.available 2024-10-03T11:52:26Z
dc.date.issued 2021-09-14
dc.description.abstract A model compound of hybrid ethynyl-thiourea featuring nitro substitution at the para-position of the molecular framework was designed, synthesised and structurally elucidated. In this work, the characteristic response of the nitro-substituted ethynyl-thiourea derivative (NETh) towards carbon monoxide (CO) gas was evaluated via UV-Vis spectrophotometer under optimised absorbance response. NETh exposed to CO gas within the concentration range of 10-30 ppm exhibited the highest sensing response of 11.78% towards the lowest CO concentration (10 ppm). The calculated interaction distance and interaction energy between NETh and CO molecules were modelled using density functional theory (DFT) via Gaussian09 software, and the results revealed that the preferred active site of interaction between NETh and CO was at the alkene position (H atom at cis position to carbonyl, C=O).
dc.identifier.scopus 2-s2.0-85117846315
dc.identifier.uri https://hdl.handle.net/20.500.14170/8903
dc.language.iso en
dc.relation.funding Ministry of Higher Education, Malaysia
dc.relation.grantno ERGS 55102
dc.relation.ispartof Malaysian Journal of Chemistry
dc.relation.ispartofseries Malaysian Journal of Chemistry
dc.relation.issn 15112292
dc.subject Density functional theory | Functional materials | Interaction with CO | Organic synthesis | Thiourea
dc.title Synthesis and structural elucidation of a nitro substituted ethynyl-thiourea derivative (NETh) for carbon monoxide (CO) detection
dc.type Journal
dspace.entity.type Publication
oaire.citation.endPage 142
oaire.citation.issue 3
oaire.citation.startPage 136
oaire.citation.volume 23
oairecerif.affiliation.orgunit Universiti Malaysia Perlis
oairecerif.affiliation.orgunit Universiti Malaysia Terengganu
oairecerif.affiliation.orgunit Universiti Malaysia Terengganu
oairecerif.affiliation.orgunit Universiti Malaysia Terengganu
oairecerif.affiliation.orgunit Universiti Malaysia Terengganu
oairecerif.author.affiliation Universiti Malaysia Perlis
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person.identifier.scopus-author-id 55764818200
person.identifier.scopus-author-id 13406514000
person.identifier.scopus-author-id 57310392800
person.identifier.scopus-author-id 57226322662
person.identifier.scopus-author-id 56896175900
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