{"id":"https://openalex.org/W2073900709","doi":"https://doi.org/10.1021/ic0009021","title":"Investigating the Structural and Electronic Properties of Nitrile Hydratase Model Iron(III) Complexes Using Projected Unrestricted Hartree\u2212Fock (PUHF) Calculations","display_name":"Investigating the Structural and Electronic Properties of Nitrile Hydratase Model Iron(III) Complexes Using Projected Unrestricted Hartree\u2212Fock (PUHF) Calculations","publication_year":2001,"publication_date":"2001-03-13","ids":{"openalex":"https://openalex.org/W2073900709","doi":"https://doi.org/10.1021/ic0009021","mag":"2073900709","pmid":"https://pubmed.ncbi.nlm.nih.gov/11312740"},"language":"en","primary_location":{"id":"doi:10.1021/ic0009021","doi":"https://doi.org/10.1021/ic0009021","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ic0009021","pdf_url":null,"source":{"id":"https://openalex.org/S171072222","display_name":"Inorganic Chemistry","issn_l":"0020-1669","issn":["0020-1669","1520-510X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Inorganic Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"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/A5089673263","display_name":"Amy J. Boone","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amy J. Boone","raw_affiliation_strings":["Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074808219","display_name":"Marshall G. Cory","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marshall G. Cory","raw_affiliation_strings":["Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012063238","display_name":"Michael J. Scott","orcid":"https://orcid.org/0000-0002-7122-5544","observed_orcids":["https://orcid.org/0000-0002-7122-5544"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael J. Scott","raw_affiliation_strings":["Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046498080","display_name":"Michael C. Zerner","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael C. Zerner","raw_affiliation_strings":["Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033047262","display_name":"Nigel G. J. Richards","orcid":"https://orcid.org/0000-0002-0375-0881","observed_orcids":["https://orcid.org/0000-0002-0375-0881"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Nigel G. J. Richards","raw_affiliation_strings":["Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I33213144"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5033047262"],"corresponding_institution_ids":["https://openalex.org/I33213144"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":2.3029,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.86887608,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"40","issue":"8","first_page":"1837","last_page":"1845"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.7616999745368958,"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/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.7616999745368958,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.09359999746084213,"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/T11626","display_name":"Metalloenzymes and iron-sulfur proteins","score":0.07530000060796738,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nitrile-hydratase","display_name":"nitrile hydratase","score":0.9990000128746033},{"id":"https://openalex.org/keywords/low-spin-iron-iii","display_name":"low-spin iron(III)","score":0.7429999709129333},{"id":"https://openalex.org/keywords/sulfur-ligands","display_name":"sulfur-containing ligands","score":0.6380000114440918},{"id":"https://openalex.org/keywords/amide-nitrogen","display_name":"amide nitrogen","score":0.8199999928474426},{"id":"https://openalex.org/keywords/metal-ligand-bonding","display_name":"metal-ligand bonding","score":0.8640000224113464},{"id":"https://openalex.org/keywords/coordination-geometry","display_name":"coordination geometry","score":0.9599999785423279},{"id":"https://openalex.org/keywords/enzyme-active-site-models","display_name":"enzyme active site models","score":0.5839999914169312},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.7039999961853027}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8880596160888672},{"id":"https://openalex.org/C2779240715","wikidata":"https://www.wikidata.org/wiki/Q333936","display_name":"Nitrile","level":2,"score":0.6812255382537842},{"id":"https://openalex.org/C2779122190","wikidata":"https://www.wikidata.org/wiki/Q7041403","display_name":"Nitrile hydratase","level":3,"score":0.6631683111190796},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5947172045707703},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.5387310981750488},{"id":"https://openalex.org/C35325081","wikidata":"https://www.wikidata.org/wiki/Q7577416","display_name":"Spin states","level":2,"score":0.4614706039428711},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4610961675643921},{"id":"https://openalex.org/C2779463800","wikidata":"https://www.wikidata.org/wiki/Q5062222","display_name":"Center (category theory)","level":2,"score":0.4321841597557068},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.414470374584198},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.17219901084899902},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.16717961430549622},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09570899605751038},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07488831877708435}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005290","descriptor_name":"Ferric Compounds","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D005290","descriptor_name":"Ferric Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006836","descriptor_name":"Hydro-Lyases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006836","descriptor_name":"Hydro-Lyases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ic0009021","doi":"https://doi.org/10.1021/ic0009021","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ic0009021","pdf_url":null,"source":{"id":"https://openalex.org/S171072222","display_name":"Inorganic Chemistry","issn_l":"0020-1669","issn":["0020-1669","1520-510X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Inorganic Chemistry","raw_type":"journal-article"},{"id":"pmid:11312740","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11312740","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Inorganic chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G634854420","display_name":null,"funder_award_id":"CA 28725","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"},{"id":"https://openalex.org/G6542064354","display_name":"ASPARAGINE BIOSYNTHESIS IN NORMAL AND TUMOR CELLS","funder_award_id":"7r01ca028725-17","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320306085","display_name":"U.S. Department of Health and Human Services","ror":"https://ror.org/033jnv181"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":76,"referenced_works":["https://openalex.org/W1491401240","https://openalex.org/W1533059251","https://openalex.org/W1563233722","https://openalex.org/W1611764007","https://openalex.org/W1966041739","https://openalex.org/W1967846860","https://openalex.org/W1968639674","https://openalex.org/W1970906148","https://openalex.org/W1970974930","https://openalex.org/W1971509230","https://openalex.org/W1972164559","https://openalex.org/W1974086171","https://openalex.org/W1974862644","https://openalex.org/W1975968619","https://openalex.org/W1977160384","https://openalex.org/W1978668078","https://openalex.org/W1978819697","https://openalex.org/W1980876636","https://openalex.org/W1981335245","https://openalex.org/W1983763187","https://openalex.org/W1985245598","https://openalex.org/W1998953779","https://openalex.org/W2000472126","https://openalex.org/W2006886510","https://openalex.org/W2008041424","https://openalex.org/W2009159004","https://openalex.org/W2011901080","https://openalex.org/W2015387735","https://openalex.org/W2017347778","https://openalex.org/W2018189813","https://openalex.org/W2022523144","https://openalex.org/W2038359476","https://openalex.org/W2040956342","https://openalex.org/W2042944554","https://openalex.org/W2047027757","https://openalex.org/W2049668900","https://openalex.org/W2055517776","https://openalex.org/W2056968948","https://openalex.org/W2058201918","https://openalex.org/W2059816276","https://openalex.org/W2063288157","https://openalex.org/W2065922526","https://openalex.org/W2066602828","https://openalex.org/W2066625233","https://openalex.org/W2067491528","https://openalex.org/W2068150486","https://openalex.org/W2068830326","https://openalex.org/W2069148755","https://openalex.org/W2072699779","https://openalex.org/W2073476142","https://openalex.org/W2075896710","https://openalex.org/W2076244304","https://openalex.org/W2078474376","https://openalex.org/W2078662159","https://openalex.org/W2081675562","https://openalex.org/W2082839313","https://openalex.org/W2084038850","https://openalex.org/W2086957099","https://openalex.org/W2087200466","https://openalex.org/W2087827189","https://openalex.org/W2087890020","https://openalex.org/W2088329915","https://openalex.org/W2092946201","https://openalex.org/W2093467529","https://openalex.org/W2095188041","https://openalex.org/W2099871694","https://openalex.org/W2100456799","https://openalex.org/W2100867191","https://openalex.org/W2114198528","https://openalex.org/W2130479394","https://openalex.org/W2260122914","https://openalex.org/W2307771010","https://openalex.org/W2949206497","https://openalex.org/W2951672535","https://openalex.org/W2952939251","https://openalex.org/W3139198083"],"related_works":["https://openalex.org/W2047554793","https://openalex.org/W1968677299","https://openalex.org/W2013962744","https://openalex.org/W1996181594","https://openalex.org/W2134455603","https://openalex.org/W1995985124","https://openalex.org/W2130889956","https://openalex.org/W2064817773","https://openalex.org/W2468390176","https://openalex.org/W2951291315"],"abstract_inverted_index":{"Important":[0],"structural":[1],"and":[2,130,168,184,234,246],"mechanistic":[3],"details":[4],"concerning":[5],"the":[6,27,60,81,85,95,99,104,112,140,143,152,155,160,165,178,181,189,202,206,223,236,253,256,261,264,275,280,310],"non-heme,":[7],"low-spin":[8,265],"Fe(III)":[9,38,87,156,190,209,228,240,266,281],"center":[10,88],"in":[11,36,92,187,193,231,270,305],"nitrile":[12],"hydratase":[13],"(NHase)":[14],"remain":[15],"poorly":[16],"understood.":[17],"We":[18],"now":[19],"report":[20],"projection":[21],"unrestricted":[22],"Hartree-Fock":[23],"(PUHF)":[24],"calculations":[25,79,129,251],"on":[26,80],"spin":[28,107,135,166,191,210,241,282],"preferences":[29,192],"of":[30,33,45,51,59,84,111,142,154,177,180,205,216,226,239,313],"a":[31,42,75],"series":[32],"inorganic":[34],"complexes":[35,115,195,229],"which":[37,122],"is":[39,124,219,293],"coordinated":[40],"by":[41,171,200,222,235,285,296],"mixed":[43],"set":[44,225],"N/S":[46,182],"ligands.":[47],"Given":[48],"that":[49,169,255,274],"many":[50],"these":[52,194,249,297,307],"compounds":[53],"have":[54],"been":[55,198],"prepared":[56],"as":[57,74],"models":[58],"NHase":[61,86],"metal":[62,262],"center,":[63],"this":[64,71,138,232],"study":[65,233],"has":[66,196],"allowed":[67],"us":[68],"to":[69,163],"evaluate":[70],"computational":[72,298],"approach":[73,145],"tool":[76],"for":[77,109,121],"future":[78],"electronic":[82,203],"structure":[83,153],"itself.":[89],"When":[90],"used":[91,162,230],"combination":[93],"with":[94,149,289],"INDO/S":[96,311],"semiempirical":[97],"model,":[98],"PUHF":[100],"method":[101],"correctly":[102],"predicts":[103],"experimentally":[105],"observed":[106,170],"state":[108,268,283],"12":[110],"13":[113],"Fe(III)-containing":[114],"studied":[116],"here.":[117],"The":[118],"one":[119],"compound":[120],"there":[123],"disagreement":[125],"between":[126,151],"our":[127,217],"theoretical":[128],"experimental":[131],"observation":[132],"exhibits":[133],"temperature-dependent":[134],"behavior.":[136],"In":[137],"case,":[139],"failure":[141],"PUHF-INDO/S":[144,250],"may":[146],"be":[147],"associated":[148],"differences":[150],"complex":[157],"present":[158],"under":[159],"conditions":[161],"measure":[164],"preference":[167,242,284],"X-ray":[172],"crystallography.":[173],"A":[174],"preliminary":[175],"analysis":[176],"role":[179],"ligands":[183,277],"coordination":[185,247],"geometry":[186],"defining":[188],"also":[197],"undertaken":[199],"computing":[201],"properties":[204],"lowest":[207],"energy":[208],"states.":[211],"While":[212],"any":[213],"detailed":[214],"interpretation":[215],"results":[218],"constrained":[220],"both":[221],"limited":[224],"well-characterized":[227],"complicated":[237],"dependence":[238],"upon":[243],"metal-ligand":[244,287],"interactions":[245],"geometry,":[248],"support":[252],"hypothesis":[254],"deprotonated":[257],"amide":[258],"nitrogens":[259],"coordinating":[260],"stabilize":[263],"ground":[267],"seen":[269],"NHase.":[271],"Strong":[272],"evidence":[273],"sulfur":[276],"exclusively":[278],"define":[279],"forming":[286],"bonds":[288],"significant":[290],"covalent":[291],"character":[292],"not":[294],"provided":[295],"studies.":[299],"This":[300],"might,":[301],"however,":[302],"reflect":[303],"limitations":[304],"modeling":[306],"systems":[308],"at":[309],"level":[312],"theory.":[314]},"counts_by_year":[{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
