{"id":"https://openalex.org/W7166320804","doi":"https://doi.org/10.1142/s1088424626500392","title":"DFT Quantum-chemical consideration of M(V) (M = V, Cr, Mn, Fe) macrocyclic complexes consisting of porphyrazine and axial nitrido ligands","display_name":"DFT Quantum-chemical consideration of M(V) (M = V, Cr, Mn, Fe) macrocyclic complexes consisting of porphyrazine and axial nitrido ligands","publication_year":2026,"publication_date":"2026-06-27","ids":{"openalex":"https://openalex.org/W7166320804","doi":"https://doi.org/10.1142/s1088424626500392"},"language":"en","primary_location":{"id":"doi:10.1142/s1088424626500392","doi":"https://doi.org/10.1142/s1088424626500392","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s1088424626500392","pdf_url":null,"source":{"id":"https://openalex.org/S56437793","display_name":"Journal of Porphyrins and Phthalocyanines","issn_l":"1088-4246","issn":["1088-4246","1099-1409"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310319815","host_organization_name":"World Scientific","host_organization_lineage":["https://openalex.org/P4310319815"],"host_organization_lineage_names":["World Scientific"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Porphyrins and Phthalocyanines","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061727987","display_name":"Oleg V. Mikhailov","orcid":"https://orcid.org/0000-0002-9136-5501","observed_orcids":["https://orcid.org/0000-0002-9136-5501"]},"institutions":[{"id":"https://openalex.org/I2800546203","display_name":"Kazan State Technical University named after A. N. Tupolev","ror":"https://ror.org/01b7wh712","country_code":"RU","type":"education","lineage":["https://openalex.org/I2800546203"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Oleg V. Mikhailov","raw_affiliation_strings":["Kazan National Research Technological University, K.\u00a0Marx Street 68, 420015 Kazan, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Kazan National Research Technological University, K.\u00a0Marx Street 68, 420015 Kazan, Russia","institution_ids":["https://openalex.org/I2800546203"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033678070","display_name":"Denis V. Chachkov","orcid":"https://orcid.org/0000-0002-0073-3672","observed_orcids":["https://orcid.org/0000-0002-0073-3672"]},"institutions":[{"id":"https://openalex.org/I2800235667","display_name":"Kurchatov Institute","ror":"https://ror.org/00n1nz186","country_code":"RU","type":"facility","lineage":["https://openalex.org/I2800235667"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Denis V. Chachkov","raw_affiliation_strings":["National Research Center \u201cKurchatov Institute\u201d, Lobachevski Street 2/31, 420111 Kazan, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Research Center \u201cKurchatov Institute\u201d, Lobachevski Street 2/31, 420111 Kazan, Russia","institution_ids":["https://openalex.org/I2800235667"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.36489982,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"30","issue":"09","first_page":"579","last_page":"588"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.9771000146865845,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.9771000146865845,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.006200000178068876,"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":0.0034000000450760126,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/porphyrazines","display_name":"porphyrazines","score":0.906000018119812},{"id":"https://openalex.org/keywords/macrocyclic-complexes","display_name":"macrocyclic complexes","score":0.7559999823570251},{"id":"https://openalex.org/keywords/nitrido-ligands","display_name":"nitrido ligands","score":0.7590000033378601},{"id":"https://openalex.org/keywords/transition-metal-complexes","display_name":"transition metal complexes","score":0.7329999804496765},{"id":"https://openalex.org/keywords/thermodynamics-of-formation","display_name":"thermodynamics of formation","score":0.6430000066757202},{"id":"https://openalex.org/keywords/gibbs-free-energy-of-formation","display_name":"Gibbs energy of formation","score":0.6200000047683716},{"id":"https://openalex.org/keywords/molecular-structure","display_name":"molecular structure","score":0.6190000176429749},{"id":"https://openalex.org/keywords/electron-delocalization","display_name":"electron delocalization","score":0.7549999952316284},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.6039999723434448}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9132000207901001},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.6680999994277954},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5936999917030334},{"id":"https://openalex.org/C2778700521","wikidata":"https://www.wikidata.org/wiki/Q3908488","display_name":"Porphyrazine","level":2,"score":0.5085999965667725},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4975999891757965},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4878000020980835},{"id":"https://openalex.org/C118629725","wikidata":"https://www.wikidata.org/wiki/Q2686738","display_name":"Deprotonation","level":3,"score":0.46700000762939453},{"id":"https://openalex.org/C2779485729","wikidata":"https://www.wikidata.org/wiki/Q210385","display_name":"Pyridine","level":2,"score":0.4657000005245209},{"id":"https://openalex.org/C134786449","wikidata":"https://www.wikidata.org/wiki/Q3391255","display_name":"Planar","level":2,"score":0.42820000648498535},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.40939998626708984},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4000000059604645},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.387800008058548},{"id":"https://openalex.org/C122032599","wikidata":"https://www.wikidata.org/wiki/Q2914535","display_name":"Bond energy","level":3,"score":0.3393999934196472},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3361000120639801},{"id":"https://openalex.org/C68381374","wikidata":"https://www.wikidata.org/wiki/Q258652","display_name":"Double bond","level":2,"score":0.32089999318122864},{"id":"https://openalex.org/C197404232","wikidata":"https://www.wikidata.org/wiki/Q319827","display_name":"Chelation","level":2,"score":0.31520000100135803},{"id":"https://openalex.org/C2780728571","wikidata":"https://www.wikidata.org/wiki/Q411362","display_name":"Ethylenediamine","level":2,"score":0.3140000104904175},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.31290000677108765},{"id":"https://openalex.org/C108797602","wikidata":"https://www.wikidata.org/wiki/Q1059835","display_name":"Single bond","level":3,"score":0.30869999527931213},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.2833000123500824},{"id":"https://openalex.org/C186399102","wikidata":"https://www.wikidata.org/wiki/Q903517","display_name":"Chemical stability","level":2,"score":0.26829999685287476}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1142/s1088424626500392","doi":"https://doi.org/10.1142/s1088424626500392","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s1088424626500392","pdf_url":null,"source":{"id":"https://openalex.org/S56437793","display_name":"Journal of Porphyrins and Phthalocyanines","issn_l":"1088-4246","issn":["1088-4246","1099-1409"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310319815","host_organization_name":"World Scientific","host_organization_lineage":["https://openalex.org/P4310319815"],"host_organization_lineage_names":["World Scientific"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Porphyrins and Phthalocyanines","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1969309289","https://openalex.org/W1973404325","https://openalex.org/W2000085630","https://openalex.org/W2003122057","https://openalex.org/W2005956850","https://openalex.org/W2007833481","https://openalex.org/W2010754358","https://openalex.org/W2011089736","https://openalex.org/W2029067185","https://openalex.org/W2029960584","https://openalex.org/W2054704030","https://openalex.org/W2058210956","https://openalex.org/W2078146328","https://openalex.org/W2086957099","https://openalex.org/W2091182371","https://openalex.org/W2092157292","https://openalex.org/W2094334863","https://openalex.org/W2099085349","https://openalex.org/W2104284828","https://openalex.org/W2117894566","https://openalex.org/W2166624342","https://openalex.org/W2471170444","https://openalex.org/W2567896191","https://openalex.org/W2916700308","https://openalex.org/W2988452785","https://openalex.org/W3119685262","https://openalex.org/W3164987504","https://openalex.org/W3169212067","https://openalex.org/W4210286304","https://openalex.org/W4214537058","https://openalex.org/W4244610735","https://openalex.org/W4289687886","https://openalex.org/W4387949531","https://openalex.org/W4400882046"],"related_works":[],"abstract_inverted_index":{"Using":[0],"the":[1,9,30,33,43,71,128,189,199,207,219,226,229,235,238,270,283,288],"DFT":[2,5,291],"OPBE/TZVP":[3],"and":[4,23,29,79,111,166,172,209,259],"B3PW91/TZVP":[6],"model":[7,292],"chemistries,":[8],"standard":[10],"thermodynamic":[11],"parameters":[12,155,285],"of":[13,32,42,56,74,156,159,187,228,237,254,267,269],"formation":[14],"(enthalpy":[15],"[Formula:":[16,20,26,84,90,99,105,114,120,142],"see":[17,21,27,49,85,91,100,106,115,121,143],"text],":[18,22],"entropy":[19],"Gibbs":[24],"energy":[25],"text])":[28],"energies":[31],"M":[34,58,83,89,98,104,113,119,141],"\u2013":[35,59],"nitrido":[36],"ligand":[37],"bond":[38,170,173,231],"for":[39],"heteroligand":[40],"complexes":[41,77],"general":[44],"formula":[45],"[M":[46,137],"L(N)]":[47,138],"(L[Formula:":[48],"text]":[50,86,92,101,107,116,122,144],"is":[51],"a":[52,195,203,214,242,264],"doubly":[53],"deprotonated":[54],"form":[55],"porphyrazine,":[57],"3d-element)":[60],"were":[61,175],"calculated.":[62],"Based":[63],"on":[64,261],"these":[65,178,255],"data,":[66,263],"it":[67,109,124,131],"was":[68,132,182,257,275,279],"concluded":[69],"that":[70,134,184],"most":[72],"stable":[73],"them":[75,274],"are":[76,223],"V,":[78],"upon":[80],"passing":[81],"from":[82,97,112,177,234],"V":[87],"to":[88,103,118],"Cr,":[93],"their":[94],"stability":[95],"decreases,":[96],"Cr":[102],"Mn,":[108],"increases,":[110],"Mn":[117],"Fe,":[123],"decreases":[125],"again.":[126],"At":[127],"same":[129],"time,":[130],"noted":[133,183],"compounds":[135,256],"with":[136,198,225],"composition,":[139],"where":[140],"Sc,":[145],"Ti,":[146],"Co,":[147],"Ni,":[148],"Cu,":[149],"Zn,":[150],"cannot":[151],"exist.":[152],"The":[153],"key":[154],"molecular":[157],"structures":[158],"[V":[160],"L(N)],":[161,163,165,168],"[Cr":[162],"[Mn":[164],"[Fe":[167],"namely":[169],"lengths":[171],"angles,":[174],"calculated":[176],"coordination":[179],"compounds.":[180],"It":[181],"in":[185,202,241,273],"each":[186],"them,":[188],"MN":[190],"4":[191],"chelate":[192,221],"node":[193],"has":[194],"square-pyramidal":[196],"structure":[197],"nitrogen":[200],"atoms":[201],"planar":[204,216,243],"orientation.":[205],"Moreover,":[206],"5-membered":[208],"6-membered":[210,220],"non-chelate":[211],"rings":[212,222],"have":[213],"strictly":[215],"structure,":[217],"while":[218],"non-coplanar,":[224],"sum":[227,236],"internal":[230,239],"angles":[232,240],"deviating":[233],"hexagon":[244],"by":[245],"no":[246],"more":[247],"than":[248],"10":[249],"\u2218":[250],".":[251],"NBO":[252],"analysis":[253],"performed,":[258],"based":[260],"its":[262],"high":[265],"degree":[266],"delocalization":[268],"electron":[271],"density":[272],"concluded.":[276],"Good":[277],"agreement":[278],"also":[280],"observed":[281],"among":[282],"structural":[284],"obtained":[286],"using":[287],"above-mentioned":[289],"alternative":[290],"chemistries.":[293]},"counts_by_year":[],"updated_date":"2026-09-27T08:07:27.782135","created_date":"2026-06-28T00:00:00"}
