{"id":"https://openalex.org/W2549148658","doi":"https://doi.org/10.1155/2016/9683630","title":"A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents","display_name":"A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents","publication_year":2016,"publication_date":"2016-11-21","ids":{"openalex":"https://openalex.org/W2549148658","doi":"https://doi.org/10.1155/2016/9683630","mag":"2549148658"},"language":"en","primary_location":{"id":"doi:10.1155/2016/9683630","doi":"https://doi.org/10.1155/2016/9683630","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2016/9683630","pdf_url":"http://downloads.hindawi.com/archive/2016/9683630.pdf","source":{"id":"https://openalex.org/S4210181560","display_name":"Advances in Chemistry","issn_l":"2314-7571","issn":["2314-7571","2356-6612"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869","https://openalex.org/P4310320595"],"host_organization_lineage_names":["Hindawi Publishing Corporation","Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://downloads.hindawi.com/archive/2016/9683630.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5005017084","display_name":"Julius Numbonui Ghogomu","orcid":"https://orcid.org/0000-0002-2445-706X","observed_orcids":["https://orcid.org/0000-0002-2445-706X"]},"institutions":[{"id":"https://openalex.org/I178331978","display_name":"Universit\u00e9 de Dschang","ror":"https://ror.org/0566t4z20","country_code":"CM","type":"education","lineage":["https://openalex.org/I178331978"]}],"countries":["CM"],"is_corresponding":true,"raw_author_name":"Julius Numbonui Ghogomu","raw_affiliation_strings":["Laboratory of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, Cameroon"],"raw_orcid":"https://orcid.org/0000-0002-2445-706X","affiliations":[{"raw_affiliation_string":"Laboratory of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, Cameroon","institution_ids":["https://openalex.org/I178331978"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090450666","display_name":"Nyiang Kennet Nkungli","orcid":"https://orcid.org/0000-0002-8650-0027","observed_orcids":["https://orcid.org/0000-0002-8650-0027"]},"institutions":[{"id":"https://openalex.org/I178331978","display_name":"Universit\u00e9 de Dschang","ror":"https://ror.org/0566t4z20","country_code":"CM","type":"education","lineage":["https://openalex.org/I178331978"]}],"countries":["CM"],"is_corresponding":false,"raw_author_name":"Nyiang Kennet Nkungli","raw_affiliation_strings":["Laboratory of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, Cameroon"],"raw_orcid":"https://orcid.org/0000-0002-8650-0027","affiliations":[{"raw_affiliation_string":"Laboratory of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, Cameroon","institution_ids":["https://openalex.org/I178331978"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5005017084"],"corresponding_institution_ids":["https://openalex.org/I178331978"],"apc_list":null,"apc_paid":null,"fwci":0.5032,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.67299361,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"2016","issue":null,"first_page":"1","last_page":"15"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.5292999744415283,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.5292999744415283,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.20499999821186066,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.05429999902844429,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/thione-thiol-tautomerism","display_name":"thione-thiol tautomerism","score":0.9120000004768372},{"id":"https://openalex.org/keywords/transition-metal-complexes","display_name":"transition metal complexes","score":0.7099999785423279},{"id":"https://openalex.org/keywords/metal-chloride-complexes","display_name":"metal chloride complexes","score":0.6729999780654907},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.7990000247955322},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.8149999976158142},{"id":"https://openalex.org/keywords/ligand-to-metal-charge-transfer","display_name":"ligand-to-metal charge transfer","score":0.7860000133514404},{"id":"https://openalex.org/keywords/natural-population-analysis","display_name":"natural population analysis","score":0.7749999761581421},{"id":"https://openalex.org/keywords/nickel-ii-complexes","display_name":"nickel(II) complexes","score":0.7369999885559082},{"id":"https://openalex.org/keywords/palladium-ii-complexes","display_name":"palladium(II) complexes","score":0.996999979019165},{"id":"https://openalex.org/keywords/platinum-ii-complexes","display_name":"platinum(II) complexes","score":1.0},{"id":"https://openalex.org/keywords/antimicrobial-agents","display_name":"antimicrobial agents","score":0.8399999737739563},{"id":"https://openalex.org/keywords/metal-chelation","display_name":"metal chelation","score":0.5410000085830688}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.9844931364059448},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7249435186386108},{"id":"https://openalex.org/C83591994","wikidata":"https://www.wikidata.org/wiki/Q416105","display_name":"Semicarbazone","level":2,"score":0.6820558905601501},{"id":"https://openalex.org/C2781324293","wikidata":"https://www.wikidata.org/wiki/Q220410","display_name":"Thiol","level":2,"score":0.6763535737991333},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.5468995571136475},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5249590873718262},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5070912837982178},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4980292320251465},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.46379122138023376},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4409574866294861},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.4351283013820648},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.36478883028030396},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.35296785831451416},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.259796679019928},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.20027750730514526},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1155/2016/9683630","doi":"https://doi.org/10.1155/2016/9683630","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2016/9683630","pdf_url":"http://downloads.hindawi.com/archive/2016/9683630.pdf","source":{"id":"https://openalex.org/S4210181560","display_name":"Advances in Chemistry","issn_l":"2314-7571","issn":["2314-7571","2356-6612"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869","https://openalex.org/P4310320595"],"host_organization_lineage_names":["Hindawi Publishing Corporation","Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:2e3342197f8f466e81da61e6009a78c7","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/2e3342197f8f466e81da61e6009a78c7","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Advances in Chemistry, Vol 2016 (2016)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1155/2016/9683630","doi":"https://doi.org/10.1155/2016/9683630","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2016/9683630","pdf_url":"http://downloads.hindawi.com/archive/2016/9683630.pdf","source":{"id":"https://openalex.org/S4210181560","display_name":"Advances in Chemistry","issn_l":"2314-7571","issn":["2314-7571","2356-6612"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869","https://openalex.org/P4310320595"],"host_organization_lineage_names":["Hindawi Publishing Corporation","Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320712","display_name":"Indian Institute of Technology Kanpur","ror":"https://ror.org/05pjsgx75"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2549148658.pdf","grobid_xml":"https://content.openalex.org/works/W2549148658.grobid-xml"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W1509345248","https://openalex.org/W1963745468","https://openalex.org/W1969928252","https://openalex.org/W1971460053","https://openalex.org/W1972383186","https://openalex.org/W1975010624","https://openalex.org/W1982396881","https://openalex.org/W1991466994","https://openalex.org/W2000155856","https://openalex.org/W2002048138","https://openalex.org/W2002395881","https://openalex.org/W2003269597","https://openalex.org/W2008435403","https://openalex.org/W2010624607","https://openalex.org/W2013538542","https://openalex.org/W2015079509","https://openalex.org/W2021463765","https://openalex.org/W2028046413","https://openalex.org/W2034225086","https://openalex.org/W2044683559","https://openalex.org/W2048442372","https://openalex.org/W2058834811","https://openalex.org/W2061875133","https://openalex.org/W2064965606","https://openalex.org/W2066053481","https://openalex.org/W2071345831","https://openalex.org/W2071922898","https://openalex.org/W2085002575","https://openalex.org/W2088950731","https://openalex.org/W2091225935","https://openalex.org/W2091752971","https://openalex.org/W2093284906","https://openalex.org/W2112918419","https://openalex.org/W2132525235","https://openalex.org/W2143981217","https://openalex.org/W2154256811","https://openalex.org/W2160562679","https://openalex.org/W2317038717","https://openalex.org/W2340173625","https://openalex.org/W2751564828"],"related_works":["https://openalex.org/W2120337659","https://openalex.org/W4414245550","https://openalex.org/W2128364071","https://openalex.org/W4406785783","https://openalex.org/W3123174417","https://openalex.org/W7213299280","https://openalex.org/W7154909711","https://openalex.org/W4213034765","https://openalex.org/W2588552405","https://openalex.org/W3175565244"],"abstract_inverted_index":{"Recent":[0],"studies":[1],"have":[2,44],"shown":[3],"that":[4],"4-methoxyacetophenone":[5],"thiosemicarbazone":[6],"(MAPTSC)":[7],"and":[8,35,72,100,109,144,164,166,174,198,205],"its":[9],"complexes":[10,188],"with":[11,39],"some":[12],"transition":[13],"metal":[14,160],"chlorides":[15],"are":[16,126],"potent":[17],"antimicrobial":[18],"agents.":[19],"To":[20],"deepen":[21],"the":[22,49,57,66,97,120,148,158,186],"understanding":[23],"of":[24,42,60,96,119,123,139,151],"their":[25,33],"structure-activity":[26],"relationships":[27],"necessary":[28],"for":[29,157],"rational":[30],"drug":[31],"design,":[32],"structural":[34],"spectral":[36,201],"properties,":[37],"along":[38],"thione-thiol":[40],"tautomerism":[41],"MAPTSC,":[43],"been":[45,194],"studied":[46],"herein":[47],"using":[48],"density":[50],"functional":[51],"theory":[52],"(DFT).":[53],"From":[54],"our":[55,136],"results,":[56],"thione":[58,98,121,149],"tautomer":[59,150],"MAPTSC":[61,89,152,187],"is":[62,75],"more":[63],"stable":[64,127],"than":[65],"thiol":[67,101],"counterpart":[68],"in":[69,104,172,185],"ethanolic":[70,105],"solution,":[71],"thione-to-thiol":[73],"tautomerization":[74],"highly":[76],"precluded":[77],"at":[78,107,132],"ambient":[79],"temperature":[80],"(25\u00b0C)":[81],"by":[82],"a":[83,94,154],"high":[84],"barrier":[85],"height":[86],"\u224846.41":[87],"kcal/mol.":[88],"can":[90,167],"therefore":[91,168],"exist":[92],"as":[93],"mixture":[95],"(major)":[99],"(minor)":[102],"tautomers":[103],"solution":[106],"room":[108],"higher":[110,155],"temperatures.":[111],"Conformational":[112],"analysis":[113,179],"has":[114,180,193],"revealed":[115,181],"five":[116],"possible":[117],"conformers":[118],"tautomer,":[122],"which":[124],"two":[125],"enough":[128],"to":[129],"be":[130],"isolated":[131],"25\u00b0C.":[133],"Based":[134],"on":[135],"computed":[137],"values":[138],"MAPTSC-metal(II)":[140],"binding":[141],"energies,":[142,147],"enthalpies,":[143],"Gibbs":[145],"free":[146],"exhibits":[153],"affinity":[156],"d8":[159],"ions":[161],"Ni(II),":[162],"Pd(II),":[163],"Pt(II)":[165],"efficiently":[169],"chelate":[170],"them":[171],"chemical":[173],"biological":[175],"systems.":[176],"Natural":[177],"population":[178],"ligand-metal":[182],"charge":[183],"transfer":[184],"studied.":[189],"A":[190],"good":[191],"agreement":[192],"found":[195],"between":[196],"calculated":[197],"experimentally":[199],"observed":[200],"properties":[202],"(IR,":[203],"UV-Vis,":[204],"NMR).":[206]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-11-30T00:00:00"}