{"id":"https://openalex.org/W7164649366","doi":"https://doi.org/10.11648/j.ajqcms.20261001.14","title":"Absorption of Methylene, Hydrohalogenocarbenes and Dihalogenocarbenes in the Ultraviolet Visible Range: Ab Initio and Density Functional Theory (DFT) Approaches","display_name":"Absorption of Methylene, Hydrohalogenocarbenes and Dihalogenocarbenes in the Ultraviolet Visible Range: Ab Initio and Density Functional Theory (DFT) Approaches","publication_year":2026,"publication_date":"2026-06-10","ids":{"openalex":"https://openalex.org/W7164649366","doi":"https://doi.org/10.11648/j.ajqcms.20261001.14"},"language":"en","primary_location":{"id":"doi:10.11648/j.ajqcms.20261001.14","doi":"https://doi.org/10.11648/j.ajqcms.20261001.14","is_oa":true,"landing_page_url":"https://doi.org/10.11648/j.ajqcms.20261001.14","pdf_url":"http://article.sciencepg.com/pdf/j.ajqcms.20261001.14","source":{"id":"https://openalex.org/S4394708357","display_name":"American Journal of Quantum Chemistry and Molecular Spectroscopy","issn_l":"2994-7308","issn":["2994-7308"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310319272","host_organization_name":"Science Publishing Group","host_organization_lineage":["https://openalex.org/P4310319272"],"host_organization_lineage_names":["Science Publishing Group"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"American Journal of Quantum Chemistry and Molecular Spectroscopy","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://article.sciencepg.com/pdf/j.ajqcms.20261001.14","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5056235859","display_name":"Alao Latifatou Laye","orcid":"https://orcid.org/0009-0007-4222-9507","observed_orcids":["https://orcid.org/0009-0007-4222-9507"]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":true,"raw_author_name":"Alao Laye","raw_affiliation_strings":["Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast"],"raw_orcid":"https://orcid.org/0009-0007-4222-9507","affiliations":[{"raw_affiliation_string":"Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast","institution_ids":["https://openalex.org/I48615539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077404975","display_name":"S\u00e9kou Diomand\u00e9","orcid":"https://orcid.org/0009-0000-9938-3723","observed_orcids":["https://orcid.org/0009-0000-9938-3723"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Diomande Sekou","raw_affiliation_strings":["Department of Agro-Industrial Sciences and Technologies (AIST), University of San Pedro, San Pedro, Ivory Coast"],"raw_orcid":"https://orcid.org/0009-0000-9938-3723","affiliations":[{"raw_affiliation_string":"Department of Agro-Industrial Sciences and Technologies (AIST), University of San Pedro, San Pedro, Ivory Coast","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087865200","display_name":"Affou\u00e9 Lucie B\u00e9d\u00e9","orcid":"https://orcid.org/0000-0002-2891-6171","observed_orcids":["https://orcid.org/0000-0002-2891-6171"]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Bede Lucie","raw_affiliation_strings":["Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast"],"raw_orcid":"https://orcid.org/0000-0002-2891-6171","affiliations":[{"raw_affiliation_string":"Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast","institution_ids":["https://openalex.org/I48615539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069679484","display_name":"Amon Benjamine Assoma","orcid":"https://orcid.org/0000-0001-8376-8397","observed_orcids":["https://orcid.org/0000-0001-8376-8397"]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Assoma Benjamine","raw_affiliation_strings":["Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast","institution_ids":["https://openalex.org/I48615539"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022354798","display_name":"Soleymane Kon\u00e9","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Kone Soleymane","raw_affiliation_strings":["Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Science, Structures of Matter and Technology (SSMT), University of Felix Houphou\u00ebt-Boigny, Abidjan, Ivory Coast","institution_ids":["https://openalex.org/I48615539"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5056235859"],"corresponding_institution_ids":["https://openalex.org/I48615539"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"10","issue":"1","first_page":"35","last_page":"41"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13253","display_name":"Photolysis and Reactive Intermediates","score":0.6201000213623047,"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"}},"topics":[{"id":"https://openalex.org/T13253","display_name":"Photolysis and Reactive Intermediates","score":0.6201000213623047,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.3418000042438507,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.01889999955892563,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/carbenes","display_name":"carbenes","score":0.9070000052452087},{"id":"https://openalex.org/keywords/methylene","display_name":"methylene","score":0.9890000224113464},{"id":"https://openalex.org/keywords/ultraviolet-visible-absorption-spectra","display_name":"ultraviolet-visible absorption spectra","score":0.9449999928474426},{"id":"https://openalex.org/keywords/excited-state-absorption","display_name":"excited-state absorption","score":0.4320000112056732},{"id":"https://openalex.org/keywords/bathochromic-shift","display_name":"bathochromic shift","score":0.7279999852180481},{"id":"https://openalex.org/keywords/absorption-maximum","display_name":"absorption maxima","score":0.3799999952316284}],"concepts":[{"id":"https://openalex.org/C17814232","wikidata":"https://www.wikidata.org/wiki/Q471120","display_name":"Hypsochromic shift","level":3,"score":0.8986999988555908},{"id":"https://openalex.org/C46051903","wikidata":"https://www.wikidata.org/wiki/Q909339","display_name":"Bathochromic shift","level":3,"score":0.741100013256073},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6599000096321106},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.6438999772071838},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.6026999950408936},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6019999980926514},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5907999873161316},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.5291000008583069},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4961000084877014},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.4918999969959259},{"id":"https://openalex.org/C2776798109","wikidata":"https://www.wikidata.org/wiki/Q11391","display_name":"Ultraviolet","level":2,"score":0.48660001158714294},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.4602000117301941},{"id":"https://openalex.org/C20853536","wikidata":"https://www.wikidata.org/wiki/Q4120992","display_name":"Time-dependent density functional theory","level":3,"score":0.42010000348091125},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4074000120162964},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.3970000147819519},{"id":"https://openalex.org/C76766466","wikidata":"https://www.wikidata.org/wiki/Q3036629","display_name":"Triplet state","level":3,"score":0.3889000117778778},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3580000102519989},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.350600004196167},{"id":"https://openalex.org/C21074235","wikidata":"https://www.wikidata.org/wiki/Q3537681","display_name":"Molecular electronic transition","level":3,"score":0.3476000130176544},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.3422999978065491},{"id":"https://openalex.org/C19329426","wikidata":"https://www.wikidata.org/wiki/Q3537671","display_name":"Atomic electron transition","level":3,"score":0.3244999945163727},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32190001010894775},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.3073999881744385},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.30550000071525574},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3041999936103821},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.29980000853538513},{"id":"https://openalex.org/C2777454769","wikidata":"https://www.wikidata.org/wiki/Q11172462","display_name":"Methylene","level":2,"score":0.28859999775886536},{"id":"https://openalex.org/C104663316","wikidata":"https://www.wikidata.org/wiki/Q76299","display_name":"Visible spectrum","level":2,"score":0.2727999985218048},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.26170000433921814},{"id":"https://openalex.org/C2777529809","wikidata":"https://www.wikidata.org/wiki/Q900672","display_name":"Configuration interaction","level":3,"score":0.2572000026702881}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.11648/j.ajqcms.20261001.14","doi":"https://doi.org/10.11648/j.ajqcms.20261001.14","is_oa":true,"landing_page_url":"https://doi.org/10.11648/j.ajqcms.20261001.14","pdf_url":"http://article.sciencepg.com/pdf/j.ajqcms.20261001.14","source":{"id":"https://openalex.org/S4394708357","display_name":"American Journal of Quantum Chemistry and Molecular Spectroscopy","issn_l":"2994-7308","issn":["2994-7308"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310319272","host_organization_name":"Science Publishing Group","host_organization_lineage":["https://openalex.org/P4310319272"],"host_organization_lineage_names":["Science Publishing Group"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"American Journal of Quantum Chemistry and Molecular Spectroscopy","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.11648/j.ajqcms.20261001.14","doi":"https://doi.org/10.11648/j.ajqcms.20261001.14","is_oa":true,"landing_page_url":"https://doi.org/10.11648/j.ajqcms.20261001.14","pdf_url":"http://article.sciencepg.com/pdf/j.ajqcms.20261001.14","source":{"id":"https://openalex.org/S4394708357","display_name":"American Journal of Quantum Chemistry and Molecular Spectroscopy","issn_l":"2994-7308","issn":["2994-7308"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310319272","host_organization_name":"Science Publishing Group","host_organization_lineage":["https://openalex.org/P4310319272"],"host_organization_lineage_names":["Science Publishing Group"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"American Journal of Quantum Chemistry and Molecular Spectroscopy","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7164649366.pdf","grobid_xml":"https://content.openalex.org/works/W7164649366.grobid-xml"},"referenced_works_count":9,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1963804318","https://openalex.org/W1997340274","https://openalex.org/W1998897006","https://openalex.org/W2027716126","https://openalex.org/W2087672213","https://openalex.org/W2230728100","https://openalex.org/W2329695175","https://openalex.org/W2331014003"],"related_works":["https://openalex.org/W2115653507","https://openalex.org/W2140087256","https://openalex.org/W1985800957","https://openalex.org/W2355756595","https://openalex.org/W2153062862","https://openalex.org/W2005115686","https://openalex.org/W2013048833","https://openalex.org/W2742134558","https://openalex.org/W2319926172","https://openalex.org/W2145775200"],"abstract_inverted_index":{"Carbenes":[0],"are":[1],"unstable":[2],"biradical":[3],"molecules":[4],"with":[5],"a":[6,198,204],"longer":[7],"lifetime":[8],"in":[9,30,40,118,132,139,144,152,163],"space":[10],"than":[11],"on":[12,18,45],"Earth.":[13],"This":[14],"theoretical":[15,61,105],"study":[16,112],"focused":[17],"analyzing":[19],"the":[20,31,46,49,84,103,113,133,140,145,153,164,168,172,180,183,191],"spectroscopic":[21],"properties":[22],"of":[23,35,93,102,115,129,167,171,190],"methylene":[24],"and":[25,27,55,69,89,97,201],"monohalogenated":[26],"dihalogenated":[28],"derivatives":[29],"ultraviolet-visible":[32,119],"range.":[33,142,155],"Structures":[34],"these":[36,116,130,160],"compounds":[37],"can":[38],"exist":[39],"two":[41,98],"electronic":[42,169],"states":[43,189],"depending":[44],"orbitals":[47],"containing":[48],"non-bonding":[50],"electrons:":[51],"singlet":[52,134],"S":[53,135],"0":[54,88,136],"triplet":[56,148],"T":[57,90,146],"1":[58,91,147],".":[59],"Three":[60],"levels":[62],"HF/6-311++G":[63],"(d,":[64,67,71],"p),":[65,68],"MP2/6-311++G":[66],"B3LYP/6-311++G":[70],"p)":[72],"were":[73,81],"used":[74],"to":[75,111,186],"perform":[76],"this":[77],"analysis.":[78],"Absorption":[79],"spectra":[80],"calculated":[82,175],"for":[83],"optimized":[85],"structures":[86],"(S":[87],")":[92],"methylene,":[94],"three":[95],"hydrohalogenocarbenes":[96],"dihalogenocarbenes":[99],"at":[100,125],"each":[101],"chosen":[104],"levels.":[106],"The":[107,174],"calculations":[108],"allowed":[109],"us":[110],"behavior":[114],"carbenes":[117,131,161,193],"absorption.":[120],"It":[121],"was":[122],"determined":[123],"that,":[124],"maximum":[126,157],"absorption,":[127],"all":[128],"state":[137,170,185],"absorb":[138,151,162],"visible":[141],"However,":[143],"state,":[149],"they":[150],"ultraviolet":[154,165],"Under":[156],"oscillation":[158],"conditions,":[159],"regardless":[166],"structure.":[173],"absorption":[176],"wavelengths":[177],"show":[178],"that":[179],"transition":[181],"from":[182],"ground":[184],"their":[187],"excited":[188],"studied":[192],"is":[194],"sometimes":[195,202],"accompanied":[196],"by":[197,203],"bathochromic":[199],"effect":[200],"hypsochromic":[205],"effect.":[206]},"counts_by_year":[],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2026-06-14T00:00:00"}