{"id":"https://openalex.org/W7212050952","doi":"https://doi.org/10.1016/j.rechem.2026.103841","title":"Coordination versatility in palladium(II) complexes bearing substituted naphthoylthioureas: crystal structures, Hirshfeld surface analysis, DFT and molecular docking studies","display_name":"Coordination versatility in palladium(II) complexes bearing substituted naphthoylthioureas: crystal structures, Hirshfeld surface analysis, DFT and molecular docking studies","publication_year":2026,"publication_date":"2026-09-09","ids":{"openalex":"https://openalex.org/W7212050952","doi":"https://doi.org/10.1016/j.rechem.2026.103841"},"language":"en","primary_location":{"id":"doi:10.1016/j.rechem.2026.103841","doi":"https://doi.org/10.1016/j.rechem.2026.103841","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.rechem.2026.103841","pdf_url":"https://www.sciencedirect.com/science/article/pii/S2211715626008155/pdf","source":{"id":"https://openalex.org/S4210212333","display_name":"Results in Chemistry","issn_l":"2211-7156","issn":["2211-7156"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","jufo-1","norway-1","oarl","poland-20"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Results in Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.sciencedirect.com/science/article/pii/S2211715626008155/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5150877912","display_name":"Tyler Davis","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]},{"id":"https://openalex.org/I26489229","display_name":"Louisiana State University in Shreveport","ror":"https://ror.org/02c4cbt39","country_code":"US","type":"education","lineage":["https://openalex.org/I26489229"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tyler Davis","raw_affiliation_strings":["Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States","institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151054159","display_name":"Victoria Wootan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]},{"id":"https://openalex.org/I26489229","display_name":"Louisiana State University in Shreveport","ror":"https://ror.org/02c4cbt39","country_code":"US","type":"education","lineage":["https://openalex.org/I26489229"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Victoria Wootan","raw_affiliation_strings":["Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States","institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151095152","display_name":"Andrew Fite","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]},{"id":"https://openalex.org/I26489229","display_name":"Louisiana State University in Shreveport","ror":"https://ror.org/02c4cbt39","country_code":"US","type":"education","lineage":["https://openalex.org/I26489229"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrew Fite","raw_affiliation_strings":["Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States","institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5150975820","display_name":"Mohammed Jamhour","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]},{"id":"https://openalex.org/I26489229","display_name":"Louisiana State University in Shreveport","ror":"https://ror.org/02c4cbt39","country_code":"US","type":"education","lineage":["https://openalex.org/I26489229"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mohammed Jamhour","raw_affiliation_strings":["Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States","institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5150881694","display_name":"Chloe Landry","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]},{"id":"https://openalex.org/I26489229","display_name":"Louisiana State University in Shreveport","ror":"https://ror.org/02c4cbt39","country_code":"US","type":"education","lineage":["https://openalex.org/I26489229"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chloe Landry","raw_affiliation_strings":["Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States","institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056635098","display_name":"Henry A. Nkabyo","orcid":"https://orcid.org/0000-0002-8274-4040","observed_orcids":["https://orcid.org/0000-0002-8274-4040"]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]},{"id":"https://openalex.org/I26489229","display_name":"Louisiana State University in Shreveport","ror":"https://ror.org/02c4cbt39","country_code":"US","type":"education","lineage":["https://openalex.org/I26489229"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Henry A. Nkabyo","raw_affiliation_strings":["Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Physics, Louisiana State University Shreveport, One University Place Shreveport, LA 71115-2399, United States","institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5056635098"],"corresponding_institution_ids":["https://openalex.org/I121820613","https://openalex.org/I26489229"],"apc_list":{"value":1870,"currency":"USD","value_usd":1870},"apc_paid":{"value":1870,"currency":"USD","value_usd":1870},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.48136016,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"30","issue":null,"first_page":"103841","last_page":"103841"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.9771000146865845,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.9771000146865845,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.014600000344216824,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.002099999925121665,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/palladium-ii-complexes","display_name":"palladium(II) complexes","score":0.9980000257492065},{"id":"https://openalex.org/keywords/crystal-packing","display_name":"crystal packing","score":0.7870000004768372},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.9269999861717224},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.968999981880188},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.9020000100135803},{"id":"https://openalex.org/keywords/anticancer-metal-complexes","display_name":"anticancer metal complexes","score":0.5879999995231628},{"id":"https://openalex.org/keywords/ligand-substitution-effects","display_name":"ligand substitution effects","score":0.5690000057220459}],"concepts":[{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.6233000159263611},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.6047000288963318},{"id":"https://openalex.org/C199978012","wikidata":"https://www.wikidata.org/wiki/Q1273815","display_name":"Bearing (navigation)","level":2,"score":0.5329999923706055},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.5113000273704529},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.47780001163482666},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.42879998683929443},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.42399999499320984},{"id":"https://openalex.org/C50515024","wikidata":"https://www.wikidata.org/wiki/Q826582","display_name":"X-ray crystallography","level":3,"score":0.2865000069141388},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.28040000796318054},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.2671000063419342},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.2632000148296356}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.rechem.2026.103841","doi":"https://doi.org/10.1016/j.rechem.2026.103841","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.rechem.2026.103841","pdf_url":"https://www.sciencedirect.com/science/article/pii/S2211715626008155/pdf","source":{"id":"https://openalex.org/S4210212333","display_name":"Results in Chemistry","issn_l":"2211-7156","issn":["2211-7156"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","jufo-1","norway-1","oarl","poland-20"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Results in Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:c82281431adc4209b010f5db77614ec0","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/c82281431adc4209b010f5db77614ec0","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":"Results in Chemistry, Vol 30, Iss , Pp 103841- (2026)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.rechem.2026.103841","doi":"https://doi.org/10.1016/j.rechem.2026.103841","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.rechem.2026.103841","pdf_url":"https://www.sciencedirect.com/science/article/pii/S2211715626008155/pdf","source":{"id":"https://openalex.org/S4210212333","display_name":"Results in Chemistry","issn_l":"2211-7156","issn":["2211-7156"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","jufo-1","norway-1","oarl","poland-20"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Results in Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320333027","display_name":"Louisiana State University Shreveport","ror":"https://ror.org/02c4cbt39"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7212050952.pdf","grobid_xml":"https://content.openalex.org/works/W7212050952.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W1965511397","https://openalex.org/W1968651517","https://openalex.org/W1974298014","https://openalex.org/W1984105513","https://openalex.org/W2005841990","https://openalex.org/W2020769608","https://openalex.org/W2026100036","https://openalex.org/W2030212940","https://openalex.org/W2040803994","https://openalex.org/W2043817162","https://openalex.org/W2054801560","https://openalex.org/W2083945212","https://openalex.org/W2090745085","https://openalex.org/W2101547779","https://openalex.org/W2104085736","https://openalex.org/W2130479394","https://openalex.org/W2132525235","https://openalex.org/W2146778078","https://openalex.org/W2573076476","https://openalex.org/W2751726831","https://openalex.org/W2808891879","https://openalex.org/W2888586665","https://openalex.org/W2904327152","https://openalex.org/W2987452521","https://openalex.org/W3027788072","https://openalex.org/W3040996354","https://openalex.org/W3180041103","https://openalex.org/W3185637748","https://openalex.org/W4225305183","https://openalex.org/W4229068497","https://openalex.org/W4312117643","https://openalex.org/W4384561261","https://openalex.org/W4386413197","https://openalex.org/W4389301770","https://openalex.org/W4401916766","https://openalex.org/W4408021037","https://openalex.org/W4409901056","https://openalex.org/W4410251219","https://openalex.org/W4410780369","https://openalex.org/W4412650629","https://openalex.org/W4414006126","https://openalex.org/W7121301675"],"related_works":["https://openalex.org/W4409316089","https://openalex.org/W4318185066","https://openalex.org/W4394823191","https://openalex.org/W4307406401","https://openalex.org/W3008783251","https://openalex.org/W4409879460","https://openalex.org/W2947212433","https://openalex.org/W7019967820","https://openalex.org/W4404843954","https://openalex.org/W4393058964"],"abstract_inverted_index":{"Two":[0],"ligands":[1],"derived":[2],"from":[3,63,67],"N":[4,6,8],",":[5,55,76,104,138,148,201,228,242],"-dipropyl-":[7],"\u2032-":[9],"1/2":[10],"-naphthoylthiourea":[11],"(HL":[12,42,91],"1,2":[13,135],")":[14,44,57,93,106,140,230],"and":[15,23,30,119,143,176,191,256],"their":[16],"corresponding":[17],"cis":[18,50,99,133,223],"\u2011palladium(II)":[19],"complexes":[20],"are":[21,169],"synthesized":[22],"characterized":[24],"using":[25],"1":[26,89,92,101],"H":[27],"NMR,":[28],"FT-IR,":[29],"elemental":[31],"analysis.":[32],"Single-crystal":[33],"X-ray":[34],"diffraction":[35],"studies":[36,212],"reveal":[37,163],"that":[38,114,164],"the":[39,88,97,123,127,131,165,172,177,187,192,221,236],"2":[40,43,52,58,73,79,107,141,145,151,198,204,231,239,245],"-naphthyl-substituted":[41,90],"ligand":[45,94,180],"afforded":[46],"a":[47,70],"neutral":[48,98],"bis-chelated":[49,222],"-[Pd(L":[51,100,134,224],"-":[53,74,80,102,136,146,152,199,205,226,240,246],"S":[54,75,81,103,137,147,153,200,206,227,241,247],"O":[56,77,105,139,149,202,229,243],"]":[59,108,142,232],"complex,":[60,251],"upon":[61],"crystallization":[62,66],"dichloromethane/hexane,":[64],"whereas":[65],"methanol/chloroform":[68],"yielded":[69],"monoligated":[71],"[Pd(L":[72,144,197,238],")(L":[78,150,203,244],")(":[82,154,207,248],"Cl":[83,155,208,249],")]":[84,156,250],"complex.":[85,109],"In":[86],"contrast,":[87],"exclusively":[95],"forms":[96],"Hirshfeld":[110],"surface":[111],"analysis":[112],"show":[113],"H\u22efH,":[115],"C\u22efH,":[116],"N\u22efH,":[117],"O\u22efH,":[118],"H\u22efCl":[120],"interactions":[121],"constitute":[122],"dominant":[124],"contributions":[125],"to":[126,235],"crystal":[128],"packing":[129],"in":[130,186],"isolated":[132],"complexes.":[157],"Density":[158],"functional":[159],"theory":[160],"(DFT)":[161],"calculations":[162],"frontier":[166],"molecular":[167],"orbitals":[168],"delocalized":[170],"over":[171],"Pd(II)":[173],"coordination":[174],"sphere":[175],"conjugated":[178],"acylthiourea":[179],"backbone,":[181],"with":[182,213],"HOMO\u2013LUMO":[183],"energy":[184],"gaps":[185],"range":[188],"4.24\u20134.38":[189],"eV,":[190],"largest":[193],"gap":[194],"determined":[195],"for":[196,220],")].":[209],"Molecular":[210],"docking":[211],"DNA":[214],"gyrase":[215],"indicate":[216],"stronger":[217],"binding":[218],"affinities":[219],"1.2":[225],"structures":[233],"compared":[234],"mono-ligated":[237],"dominated":[252],"by":[253],"hydrogen":[254],"bonding":[255],"hydrophobic":[257],"interactions.":[258]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-09-10T00:00:00"}