{"id":"https://openalex.org/W7220451694","doi":"https://doi.org/10.26434/chemrxiv.15009829/v1","title":"Descriptor-Dependent Metal\u2013Ligand Covalency Across a Matched Mn\u2013Cu Coordination Series","display_name":"Descriptor-Dependent Metal\u2013Ligand Covalency Across a Matched Mn\u2013Cu Coordination Series","publication_year":2026,"publication_date":"2026-10-04","ids":{"openalex":"https://openalex.org/W7220451694","doi":"https://doi.org/10.26434/chemrxiv.15009829/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15009829/v1","doi":"https://doi.org/10.26434/chemrxiv.15009829/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009829/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009829/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009829/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5157488165","display_name":"Adam Herrera","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I75381157","display_name":"Wilfrid Laurier University","ror":"https://ror.org/00fn7gb05","country_code":"CA","type":"education","lineage":["https://openalex.org/I75381157"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Adam Herrera","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Wilfrid Laurier University, 75 University Drive West, Waterloo, Canada, N2L 3C5"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Wilfrid Laurier University, 75 University Drive West, Waterloo, Canada, N2L 3C5","institution_ids":["https://openalex.org/I75381157"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157393212","display_name":"Dimarco Mikael","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I75381157","display_name":"Wilfrid Laurier University","ror":"https://ror.org/00fn7gb05","country_code":"CA","type":"education","lineage":["https://openalex.org/I75381157"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Dimarco Mikael","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Wilfrid Laurier University, 75 University Drive West, Waterloo, Canada, N2L 3C5"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Wilfrid Laurier University, 75 University Drive West, Waterloo, Canada, N2L 3C5","institution_ids":["https://openalex.org/I75381157"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014809307","display_name":"Steven M. Maley","orcid":"https://orcid.org/0000-0003-0007-7035","observed_orcids":["https://orcid.org/0000-0003-0007-7035"]},"institutions":[{"id":"https://openalex.org/I75381157","display_name":"Wilfrid Laurier University","ror":"https://ror.org/00fn7gb05","country_code":"CA","type":"education","lineage":["https://openalex.org/I75381157"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Steven M. Maley","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Wilfrid Laurier University, 75 University Drive West, Waterloo, Canada, N2L 3C5"],"raw_orcid":"https://orcid.org/0000-0003-0007-7035","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Wilfrid Laurier University, 75 University Drive West, Waterloo, Canada, N2L 3C5","institution_ids":["https://openalex.org/I75381157"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I75381157"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9731000065803528,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9731000065803528,"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/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.006599999964237213,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.003800000064074993,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/metal-ligand-covalency","display_name":"metal-ligand covalency","score":0.9829999804496765},{"id":"https://openalex.org/keywords/qtaim","display_name":"QTAIM","score":0.6819999814033508},{"id":"https://openalex.org/keywords/first-row-transition-metal-complexes","display_name":"first-row transition metal complexes","score":0.6129999756813049},{"id":"https://openalex.org/keywords/spin-states","display_name":"spin states","score":0.4659999907016754},{"id":"https://openalex.org/keywords/n-heterocyclic-carbenes","display_name":"N-heterocyclic carbenes","score":0.8050000071525574},{"id":"https://openalex.org/keywords/pyridine-ligands","display_name":"pyridine ligands","score":0.9679999947547913},{"id":"https://openalex.org/keywords/mayer-bond-order","display_name":"Mayer bond order","score":0.7409999966621399},{"id":"https://openalex.org/keywords/delocalization-index","display_name":"delocalization index","score":0.609000027179718},{"id":"https://openalex.org/keywords/spin-population","display_name":"spin population","score":0.5370000004768372}],"concepts":[{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.5931000113487244},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.564300000667572},{"id":"https://openalex.org/C57691317","wikidata":"https://www.wikidata.org/wiki/Q1289248","display_name":"Scalar (mathematics)","level":2,"score":0.5038999915122986},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4499000012874603},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.3935999870300293},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3928999900817871},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.37119999527931213},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.3521000146865845},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.349700003862381},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3416999876499176},{"id":"https://openalex.org/C105239961","wikidata":"https://www.wikidata.org/wiki/Q160003","display_name":"Tetrahedron","level":2,"score":0.3395000100135803},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.30799999833106995},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3075000047683716},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.3043999969959259},{"id":"https://openalex.org/C35325081","wikidata":"https://www.wikidata.org/wiki/Q7577416","display_name":"Spin states","level":2,"score":0.2992999851703644},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.28220000863075256},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.27160000801086426},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.26829999685287476},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.26350000500679016},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.2612999975681305},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.2612999975681305}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15009829/v1","doi":"https://doi.org/10.26434/chemrxiv.15009829/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009829/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009829/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15009829/v1","doi":"https://doi.org/10.26434/chemrxiv.15009829/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009829/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009829/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220451694.pdf","grobid_xml":"https://content.openalex.org/works/W7220451694.grobid-xml"},"referenced_works_count":50,"referenced_works":["https://openalex.org/W289896929","https://openalex.org/W1724309675","https://openalex.org/W1967660707","https://openalex.org/W1970926733","https://openalex.org/W1984701855","https://openalex.org/W1986696172","https://openalex.org/W1988091937","https://openalex.org/W1996839819","https://openalex.org/W2000872531","https://openalex.org/W2005220728","https://openalex.org/W2008423326","https://openalex.org/W2010539059","https://openalex.org/W2017980572","https://openalex.org/W2027818322","https://openalex.org/W2037570317","https://openalex.org/W2039293281","https://openalex.org/W2047001080","https://openalex.org/W2050170853","https://openalex.org/W2051469879","https://openalex.org/W2057829274","https://openalex.org/W2062464564","https://openalex.org/W2063662539","https://openalex.org/W2063846924","https://openalex.org/W2065653048","https://openalex.org/W2069478064","https://openalex.org/W2072714349","https://openalex.org/W2079935930","https://openalex.org/W2084542938","https://openalex.org/W2090901280","https://openalex.org/W2091702998","https://openalex.org/W2093847845","https://openalex.org/W2104254324","https://openalex.org/W2109254975","https://openalex.org/W2121237359","https://openalex.org/W2136901578","https://openalex.org/W2147276531","https://openalex.org/W2163844500","https://openalex.org/W2275473636","https://openalex.org/W2562838412","https://openalex.org/W2568191866","https://openalex.org/W2766080489","https://openalex.org/W2794655937","https://openalex.org/W2795857061","https://openalex.org/W2805269087","https://openalex.org/W2917126206","https://openalex.org/W2936033307","https://openalex.org/W2936509281","https://openalex.org/W4309819330","https://openalex.org/W4393928422","https://openalex.org/W4409901056"],"related_works":["https://openalex.org/W2084669299","https://openalex.org/W2077320389","https://openalex.org/W2065653048","https://openalex.org/W1981785860","https://openalex.org/W2994905325","https://openalex.org/W2030867509","https://openalex.org/W7165110006","https://openalex.org/W2736917437","https://openalex.org/W7160697889","https://openalex.org/W4313646309"],"abstract_inverted_index":{"Metal\u2013ligand":[0],"covalency":[1,199],"is":[2,171,179,187,200],"central":[3],"to":[4],"the":[5,19,126,133],"electronic":[6],"structure":[7,129],"of":[8,22,35],"first-row":[9,197],"transition-metal":[10],"complexes,":[11,38],"but":[12,151,165,211],"different":[13],"descriptors":[14],"do":[15],"not":[16],"necessarily":[17],"measure":[18],"same":[20],"component":[21],"bonding.":[23],"Here,":[24],"we":[25],"examine":[26],"descriptor":[27,223],"agreement":[28],"and":[29,49,62,72,79,85,90,110,121,123,146,155,161,175,183,214],"disagreement":[30],"across":[31,93],"a":[32,99,202,207,212,221],"matched":[33],"series":[34],"neutral":[36],"fourcoordinate":[37],"MCl2L2,":[39],"where":[40],"M":[41],"=":[42,51],"Mn,":[43,82],"Fe,":[44,83],"Co,":[45,84],"Ni,":[46],"or":[47,55,64],"Cu":[48,86],"L":[50],"NH3,":[52],"pyridine,":[53],"PMe3,":[54],"an":[56],"N-heterocyclic":[57],"carbene.":[58],"Multiple":[59],"spin":[60,89,147],"states":[61],"tetrahedral":[63],"square-planar":[65,117],"starting":[66],"geometries":[67],"were":[68],"screened":[69],"using":[70],"PBE0-D4":[71],"TPSSh-D4,":[73],"followed":[74],"by":[75,173,181,189,220],"large-basis":[76],"single-point":[77],"calculations":[78,106],"QTAIM":[80],"analysis.":[81],"show":[87,157,195],"consistent":[88],"geometry":[91],"assignments":[92],"both":[94],"functionals,":[95],"whereas":[96,185],"Ni":[97],"displays":[98],"ligand-dependent":[100],"d8":[101],"spin/geometry":[102],"crossover.":[103],"Targeted":[104],"CAS(8,5)-FIC-NEVPT2":[105],"indicate":[107],"near-degenerate":[108],"singlet":[109,116],"triplet":[111,127],"structures":[112,118],"for":[113,119,130],"Ni\u2013NH3,":[114],"favor":[115,125],"Ni\u2013PMe3":[120],"Ni\u2013NHC,":[122],"strongly":[124],"distorted":[128],"Ni\u2013pyridine.":[131],"Across":[132],"full":[134],"series,":[135],"\u03c1BCP,":[136],"HBCP,":[137,184],"delocalization":[138],"indices,":[139],"Mayer":[140,190],"bond":[141,163,191],"orders,":[142],"normalized":[143,162],"M\u2013L":[144],"distances,":[145],"populations":[148],"reveal":[149],"related":[150],"non-equivalent":[152],"trends.":[153],"PMe3":[154,186],"NHC":[156,178],"comparable":[158],"basin":[159],"sharing":[160],"contraction":[164],"differ":[166],"in":[167],"how":[168],"their":[169],"bonding":[170,216],"represented":[172,219],"local":[174],"population-derived":[176],"descriptors:":[177],"emphasized":[180,188],"\u03c1BCP":[182],"order.":[192],"These":[193],"results":[194],"that":[196],"metal\u2013ligand":[198],"neither":[201],"transferable":[203],"ligand":[204],"constant":[205],"nor":[206],"single":[208],"scalar":[209],"property,":[210],"state-":[213],"metal-dependent":[215],"response":[217],"better":[218],"multidimensional":[222],"fingerprint.":[224]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-06T00:00:00"}