{"id":"https://openalex.org/W1985212325","doi":"https://doi.org/10.1021/ci300226t","title":"Switchable Nonlinear Optical Properties of \u03b7<sup>5</sup>-Monocyclopentadienylmetal Complexes: A DFT Approach","display_name":"Switchable Nonlinear Optical Properties of \u03b7<sup>5</sup>-Monocyclopentadienylmetal Complexes: A DFT Approach","publication_year":2012,"publication_date":"2012-07-26","ids":{"openalex":"https://openalex.org/W1985212325","doi":"https://doi.org/10.1021/ci300226t","mag":"1985212325","pmid":"https://pubmed.ncbi.nlm.nih.gov/22830563"},"language":"en","primary_location":{"id":"doi:10.1021/ci300226t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300226t","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/10174/7220","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029729107","display_name":"Paulo Mendes","orcid":"https://orcid.org/0000-0002-9910-8956"},"institutions":[{"id":"https://openalex.org/I21803372","display_name":"University of \u00c9vora","ror":"https://ror.org/02gyps716","country_code":"PT","type":"education","lineage":["https://openalex.org/I21803372"]}],"countries":["PT"],"is_corresponding":true,"raw_author_name":"Paulo J. Mendes","raw_affiliation_strings":["Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal"],"affiliations":[{"raw_affiliation_string":"Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal","institution_ids":["https://openalex.org/I21803372"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036115661","display_name":"Tiago J. L. Silva","orcid":"https://orcid.org/0000-0003-0390-0525"},"institutions":[{"id":"https://openalex.org/I21803372","display_name":"University of \u00c9vora","ror":"https://ror.org/02gyps716","country_code":"PT","type":"education","lineage":["https://openalex.org/I21803372"]},{"id":"https://openalex.org/I141596103","display_name":"University of Lisbon","ror":"https://ror.org/01c27hj86","country_code":"PT","type":"education","lineage":["https://openalex.org/I141596103"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"Tiago J. L. Silva","raw_affiliation_strings":["Centro de Ci\u00eancias Moleculares\re Materiais, Faculdade de Ci\u00eancias da Universidade de Lisboa,\rCampo Grande, 1749-016 Lisboa, Portugal","Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal"],"affiliations":[{"raw_affiliation_string":"Centro de Ci\u00eancias Moleculares\re Materiais, Faculdade de Ci\u00eancias da Universidade de Lisboa,\rCampo Grande, 1749-016 Lisboa, Portugal","institution_ids":["https://openalex.org/I141596103"]},{"raw_affiliation_string":"Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal","institution_ids":["https://openalex.org/I21803372"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074819305","display_name":"M. Helena Garc\u00eda","orcid":"https://orcid.org/0000-0002-4344-2218"},"institutions":[{"id":"https://openalex.org/I141596103","display_name":"University of Lisbon","ror":"https://ror.org/01c27hj86","country_code":"PT","type":"education","lineage":["https://openalex.org/I141596103"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"M. Helena Garcia","raw_affiliation_strings":["Centro de Ci\u00eancias Moleculares\re Materiais, Faculdade de Ci\u00eancias da Universidade de Lisboa,\rCampo Grande, 1749-016 Lisboa, Portugal"],"affiliations":[{"raw_affiliation_string":"Centro de Ci\u00eancias Moleculares\re Materiais, Faculdade de Ci\u00eancias da Universidade de Lisboa,\rCampo Grande, 1749-016 Lisboa, Portugal","institution_ids":["https://openalex.org/I141596103"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081673226","display_name":"Jo\u00e3o P. Prates Ramalho","orcid":"https://orcid.org/0000-0003-4419-6431"},"institutions":[{"id":"https://openalex.org/I21803372","display_name":"University of \u00c9vora","ror":"https://ror.org/02gyps716","country_code":"PT","type":"education","lineage":["https://openalex.org/I21803372"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"J. P. Prates Ramalho","raw_affiliation_strings":["Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal"],"affiliations":[{"raw_affiliation_string":"Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal","institution_ids":["https://openalex.org/I21803372"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5042922167","display_name":"A.J. Palace Carvalho","orcid":"https://orcid.org/0000-0002-2452-3696"},"institutions":[{"id":"https://openalex.org/I21803372","display_name":"University of \u00c9vora","ror":"https://ror.org/02gyps716","country_code":"PT","type":"education","lineage":["https://openalex.org/I21803372"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"A. J. Palace Carvalho","raw_affiliation_strings":["Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal"],"affiliations":[{"raw_affiliation_string":"Centro de Qu\u00edmica de\r\u00c9vora, Universidade de \u00c9vora, Rua Rom\u00e3o Ramalho\r59, 7002-554 \u00c9vora, Portugal","institution_ids":["https://openalex.org/I21803372"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5029729107"],"corresponding_institution_ids":["https://openalex.org/I21803372"],"apc_list":null,"apc_paid":null,"fwci":1.1553,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.77553101,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"52","issue":"8","first_page":"1970","last_page":"1983"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":1.0,"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"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9997000098228455,"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"}},{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.9991999864578247,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.7420463562011719},{"id":"https://openalex.org/keywords/thiophene","display_name":"Thiophene","score":0.7383148670196533},{"id":"https://openalex.org/keywords/ruthenium","display_name":"Ruthenium","score":0.708831787109375},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6705050468444824},{"id":"https://openalex.org/keywords/redox","display_name":"Redox","score":0.629270613193512},{"id":"https://openalex.org/keywords/nonlinear-optical","display_name":"Nonlinear optical","score":0.584700345993042},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.47156426310539246},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4375956058502197},{"id":"https://openalex.org/keywords/derivative","display_name":"Derivative (finance)","score":0.4112556576728821},{"id":"https://openalex.org/keywords/nonlinear-system","display_name":"Nonlinear system","score":0.18694862723350525},{"id":"https://openalex.org/keywords/inorganic-chemistry","display_name":"Inorganic chemistry","score":0.15156689286231995},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11837351322174072},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.1035609245300293}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7420463562011719},{"id":"https://openalex.org/C2779953032","wikidata":"https://www.wikidata.org/wiki/Q305364","display_name":"Thiophene","level":2,"score":0.7383148670196533},{"id":"https://openalex.org/C555196967","wikidata":"https://www.wikidata.org/wiki/Q1086","display_name":"Ruthenium","level":3,"score":0.708831787109375},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6705050468444824},{"id":"https://openalex.org/C55904794","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Redox","level":2,"score":0.629270613193512},{"id":"https://openalex.org/C2991936344","wikidata":"https://www.wikidata.org/wiki/Q756033","display_name":"Nonlinear optical","level":3,"score":0.584700345993042},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.47156426310539246},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4375956058502197},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.4112556576728821},{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.18694862723350525},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.15156689286231995},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11837351322174072},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.1035609245300293},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","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},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci300226t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300226t","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:22830563","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22830563","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,"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":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:dspace.uevora.pt:10174/7220","is_oa":true,"landing_page_url":"http://hdl.handle.net/10174/7220","pdf_url":null,"source":{"id":"https://openalex.org/S4306402433","display_name":"Portuguese National Funding Agency for Science, Research and Technology (RCAAP Project by FCT)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"}],"best_oa_location":{"id":"pmh:oai:dspace.uevora.pt:10174/7220","is_oa":true,"landing_page_url":"http://hdl.handle.net/10174/7220","pdf_url":null,"source":{"id":"https://openalex.org/S4306402433","display_name":"Portuguese National Funding Agency for Science, Research and Technology (RCAAP Project by FCT)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334779","display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","ror":"https://ror.org/00snfqn58"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W258400845","https://openalex.org/W347872848","https://openalex.org/W1643643809","https://openalex.org/W1964801890","https://openalex.org/W1966182479","https://openalex.org/W1972156063","https://openalex.org/W1973495273","https://openalex.org/W1974862700","https://openalex.org/W1975879685","https://openalex.org/W1975934763","https://openalex.org/W1977309801","https://openalex.org/W1980197072","https://openalex.org/W1982353235","https://openalex.org/W1983522599","https://openalex.org/W1983565883","https://openalex.org/W1984451271","https://openalex.org/W1986972693","https://openalex.org/W1987149743","https://openalex.org/W1988586616","https://openalex.org/W1990539263","https://openalex.org/W1991528970","https://openalex.org/W1996224669","https://openalex.org/W1996846370","https://openalex.org/W1996883475","https://openalex.org/W2000467478","https://openalex.org/W2004164633","https://openalex.org/W2006353889","https://openalex.org/W2006392704","https://openalex.org/W2016661813","https://openalex.org/W2022961451","https://openalex.org/W2023271753","https://openalex.org/W2024355976","https://openalex.org/W2028751304","https://openalex.org/W2040302858","https://openalex.org/W2044490585","https://openalex.org/W2045527103","https://openalex.org/W2048821415","https://openalex.org/W2049024980","https://openalex.org/W2050056663","https://openalex.org/W2052339342","https://openalex.org/W2052536920","https://openalex.org/W2052813095","https://openalex.org/W2062852634","https://openalex.org/W2063972262","https://openalex.org/W2065650357","https://openalex.org/W2068617439","https://openalex.org/W2069197437","https://openalex.org/W2070078696","https://openalex.org/W2072405411","https://openalex.org/W2077516822","https://openalex.org/W2078835078","https://openalex.org/W2079507386","https://openalex.org/W2080562091","https://openalex.org/W2081089077","https://openalex.org/W2085336624","https://openalex.org/W2090253142","https://openalex.org/W2103057235","https://openalex.org/W2106824077","https://openalex.org/W2107254944","https://openalex.org/W2110432882","https://openalex.org/W2119670118","https://openalex.org/W2122372818","https://openalex.org/W2124927640","https://openalex.org/W2129005703","https://openalex.org/W2129919603","https://openalex.org/W2132905761","https://openalex.org/W2137991373","https://openalex.org/W2143981217","https://openalex.org/W2146230953","https://openalex.org/W2147966402","https://openalex.org/W2149783806","https://openalex.org/W2150316285","https://openalex.org/W2150697053","https://openalex.org/W2151220474","https://openalex.org/W2160744209","https://openalex.org/W2166051428","https://openalex.org/W2169933820","https://openalex.org/W2314566773","https://openalex.org/W2317602799","https://openalex.org/W4256166569"],"related_works":["https://openalex.org/W2025470032","https://openalex.org/W2182429698","https://openalex.org/W2487584082","https://openalex.org/W2950970168","https://openalex.org/W2916484108","https://openalex.org/W1966584737","https://openalex.org/W4235380182","https://openalex.org/W4317209041","https://openalex.org/W1987269566","https://openalex.org/W2043179689"],"abstract_inverted_index":{"Density":[0],"functional":[1,157,183],"theory":[2],"(DFT)":[3],"calculations":[4,48,114],"have":[5,44,49],"been":[6,45,50],"carried":[7],"out":[8],"to":[9,65,128,154,162,176],"investigate":[10],"the":[11,14,54,58,67,71,75,108,120,132,138,186],"switching":[12,32],"of":[13,20,79,181,207,229],"second-order":[15,76,110,121,196],"nonlinear":[16],"optical":[17,168],"(NLO)":[18],"properties":[19,33,78],"\u03b7(5)-monocyclopentadienyliron(II)":[21],"and":[22,41,47,56,84,141,167,219],"ruthenium(II)":[23],"model":[24],"complexes":[25,55,188],"presenting":[26],"5-(3-(thiophen-2-yl)benzo[c]thiophen-1-yl)thiophene-2-carbonitrile":[27],"as":[28,170,172,192,194,225,227],"a":[29,129],"ligand.":[30],"The":[31,92,148,179,204],"were":[34,87,152],"induced":[35],"by":[36,70,104],"redox":[37,195],"means.":[38],"Both":[39],"oxidation":[40,202],"reduction":[42],"stimulus":[43],"considered,":[46],"performed":[51],"both":[52],"for":[53,57,89],"free":[59],"benzo[c]thiophene":[60],"derivative":[61],"ligand":[62],"in":[63,131,136,199],"order":[64],"elucidate":[66],"role":[68],"played":[69],"organometallic":[72,139],"fragment":[73],"on":[74,107,119],"NLO":[77,111,122,197],"these":[80,117],"complexes.":[81],"B3LYP,":[82],"CAM-B3LYP,":[83,159],"M06":[85],"functionals":[86],"used":[88],"our":[90],"calculations.":[91],"results":[93],"show":[94,115],"some":[95],"important":[96,146],"structural":[97,166],"changes":[98],"upon":[99,124],"oxidation/reduction":[100,125],"that":[101,116,185,228],"are":[102,126],"accompanied":[103],"significant":[105],"differences":[106,118],"corresponding":[109],"properties.":[112],"TD-DFT":[113],"response":[123],"due":[127],"change":[130],"charge":[133],"transfer":[134],"pattern,":[135],"which":[137],"iron":[140],"ruthenium":[142],"moieties":[143],"play":[144],"an":[145],"role.":[147],"calculated":[149],"static":[150],"hyperpolarizabilities":[151,173],"found":[153],"be":[155,190],"strongly":[156],"dependent.":[158],"however,":[160],"seems":[161],"predict":[163],"more":[164],"reliable":[165],"data":[169],"well":[171],"when":[174],"compared":[175],"experimental":[177],"data.":[178],"use":[180],"this":[182],"predicts":[184],"studied":[187],"can":[189],"viewed":[191],"acting":[193],"switches,":[198],"particular":[200],"using":[201],"stimulus.":[203],"\u03b2(tot)":[205],"value":[206],"one-electron":[208],"oxidized":[209],"species":[210],"is":[211],"at":[212],"least":[213],"~8.3":[214],"times":[215,221],"(for":[216,222],"Ru":[217],"complex)":[218,224],"~5.5":[220],"Fe":[223],"large":[226],"its":[230],"nonoxidized":[231],"counterparts.":[232]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
