{"id":"https://openalex.org/W1977344458","doi":"https://doi.org/10.1016/j.saa.2011.10.020","title":"Spectroscopic (FT-IR, FT-Raman and UV\u2013vis) investigation and frontier molecular orbitals analysis on 3-methyl-2-nitrophenol using hybrid computational calculations","display_name":"Spectroscopic (FT-IR, FT-Raman and UV\u2013vis) investigation and frontier molecular orbitals analysis on 3-methyl-2-nitrophenol using hybrid computational calculations","publication_year":2011,"publication_date":"2011-10-20","ids":{"openalex":"https://openalex.org/W1977344458","doi":"https://doi.org/10.1016/j.saa.2011.10.020","mag":"1977344458","pmid":"https://pubmed.ncbi.nlm.nih.gov/22074882"},"language":"en","primary_location":{"id":"doi:10.1016/j.saa.2011.10.020","doi":"https://doi.org/10.1016/j.saa.2011.10.020","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2011.10.020","pdf_url":null,"source":{"id":"https://openalex.org/S96873385","display_name":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","issn_l":"1386-1425","issn":["1386-1425","1873-3557"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","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":null,"display_name":"D. Mahadevan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"D. Mahadevan","raw_affiliation_strings":["Department of Physics, E.S. College of Engineering & Technology, Villupuram, India. mahadeva8452@yahoo.com","Department of Physics, E.S. College of Engineering & Technology, Villupuram, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, E.S. College of Engineering & Technology, Villupuram, India. mahadeva8452@yahoo.com","institution_ids":[]},{"raw_affiliation_string":"Department of Physics, E.S. College of Engineering & Technology, Villupuram, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068191674","display_name":"S. Periandy","orcid":"https://orcid.org/0000-0001-6990-7960","observed_orcids":["https://orcid.org/0000-0001-6990-7960"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"S. Periandy","raw_affiliation_strings":["Department of Physics, Tagore Arts college, Puducherry, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Tagore Arts college, Puducherry, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081903391","display_name":"Mehmet Karabacak","orcid":"https://orcid.org/0000-0001-7296-4325","observed_orcids":["https://orcid.org/0000-0001-7296-4325"]},"institutions":[{"id":"https://openalex.org/I52407163","display_name":"Afyon Kocatepe University","ror":"https://ror.org/03a1crh56","country_code":"TR","type":"education","lineage":["https://openalex.org/I52407163"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"M. Karabacak","raw_affiliation_strings":["Department of Physics, Afyon Kocatepe University, Afyonkarahisar, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Afyon Kocatepe University, Afyonkarahisar, Turkey","institution_ids":["https://openalex.org/I52407163"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089729234","display_name":"S. Ramalingam","orcid":"https://orcid.org/0000-0002-1758-3930","observed_orcids":["https://orcid.org/0000-0002-1758-3930"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"S. Ramalingam","raw_affiliation_strings":["Department of Physics, A.V.C. College, Mayiladuthurai, Tamilnadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, A.V.C. College, Mayiladuthurai, Tamilnadu, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021364410","display_name":"N. Puviarasan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210100914","display_name":"Ministry of Earth Sciences","ror":"https://ror.org/013cf5k59","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210100914"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"N. Puviarasan","raw_affiliation_strings":["Satellite Meteorology Division, Ministry of Earth Sciences, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Satellite Meteorology Division, Ministry of Earth Sciences, New Delhi, India","institution_ids":["https://openalex.org/I4210100914"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3750,"currency":"USD","value_usd":3750},"apc_paid":null,"fwci":0.7179,"has_fulltext":false,"cited_by_count":32,"citation_normalized_percentile":{"value":0.66020224,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"86","issue":null,"first_page":"139","last_page":"151"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.7562999725341797,"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":0.7562999725341797,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.17790000140666962,"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/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.03420000150799751,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/vibrational-assignment","display_name":"vibrational assignment","score":0.7860000133514404},{"id":"https://openalex.org/keywords/ftir-spectra","display_name":"FTIR spectra","score":0.7070000171661377},{"id":"https://openalex.org/keywords/ft-raman-spectra","display_name":"FT-Raman spectra","score":1.0},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.9240000247955322},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.9330000281333923},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.6039999723434448},{"id":"https://openalex.org/keywords/heat-capacity","display_name":"heat capacity","score":0.6759999990463257},{"id":"https://openalex.org/keywords/entropy","display_name":"entropy","score":0.718999981880188},{"id":"https://openalex.org/keywords/enthalpy","display_name":"enthalpy","score":0.8510000109672546},{"id":"https://openalex.org/keywords/infrared-intensities","display_name":"infrared intensities","score":0.4339999854564667},{"id":"https://openalex.org/keywords/raman-activity","display_name":"Raman activity","score":0.9539999961853027}],"concepts":[{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.7208735942840576},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.6717551350593567},{"id":"https://openalex.org/C2775971911","wikidata":"https://www.wikidata.org/wiki/Q408126","display_name":"Nitrophenol","level":3,"score":0.6380462646484375},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.6134394407272339},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42133742570877075},{"id":"https://openalex.org/C2778571376","wikidata":"https://www.wikidata.org/wiki/Q1355821","display_name":"Frontier","level":2,"score":0.4193764626979828},{"id":"https://openalex.org/C2778849558","wikidata":"https://www.wikidata.org/wiki/Q656269","display_name":"4-Nitrophenol","level":3,"score":0.414999783039093},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3595699071884155},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3288372755050659},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3229821026325226},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.301927387714386},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24261829257011414},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.1811898946762085},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.1579519808292389},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13145607709884644},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12675222754478455},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.08796253800392151},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.07141587138175964},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C166957645","wikidata":"https://www.wikidata.org/wiki/Q23498","display_name":"Archaeology","level":1,"score":0.0},{"id":"https://openalex.org/C155672457","wikidata":"https://www.wikidata.org/wiki/Q61231","display_name":"Nanoparticle","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000042","descriptor_name":"Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009596","descriptor_name":"Nitrophenols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013056","descriptor_name":"Spectrophotometry, Ultraviolet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013059","descriptor_name":"Spectrum Analysis, Raman","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017550","descriptor_name":"Spectroscopy, Fourier Transform Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.saa.2011.10.020","doi":"https://doi.org/10.1016/j.saa.2011.10.020","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2011.10.020","pdf_url":null,"source":{"id":"https://openalex.org/S96873385","display_name":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","issn_l":"1386-1425","issn":["1386-1425","1873-3557"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","raw_type":"journal-article"},{"id":"pmid:22074882","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22074882","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":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W15668222","https://openalex.org/W28837846","https://openalex.org/W1500416041","https://openalex.org/W1522999243","https://openalex.org/W1523417784","https://openalex.org/W1550061415","https://openalex.org/W1576199140","https://openalex.org/W1977307952","https://openalex.org/W1988299556","https://openalex.org/W1988670742","https://openalex.org/W1999742663","https://openalex.org/W2007835782","https://openalex.org/W2015078081","https://openalex.org/W2016681528","https://openalex.org/W2019354349","https://openalex.org/W2019403451","https://openalex.org/W2019782934","https://openalex.org/W2021830880","https://openalex.org/W2022680304","https://openalex.org/W2023271753","https://openalex.org/W2025130043","https://openalex.org/W2030160492","https://openalex.org/W2035591552","https://openalex.org/W2036123608","https://openalex.org/W2036475278","https://openalex.org/W2040620332","https://openalex.org/W2043706142","https://openalex.org/W2050622950","https://openalex.org/W2054939996","https://openalex.org/W2056254636","https://openalex.org/W2062389032","https://openalex.org/W2065450385","https://openalex.org/W2066730333","https://openalex.org/W2070883382","https://openalex.org/W2073073682","https://openalex.org/W2075438344","https://openalex.org/W2086957099","https://openalex.org/W2089561401","https://openalex.org/W2090031519","https://openalex.org/W2094498700","https://openalex.org/W2099733814","https://openalex.org/W2115890863","https://openalex.org/W2301103087","https://openalex.org/W2331727781","https://openalex.org/W2477603435","https://openalex.org/W2942723430","https://openalex.org/W2943108596","https://openalex.org/W3002339245","https://openalex.org/W4206211367","https://openalex.org/W4229989671","https://openalex.org/W4230604542","https://openalex.org/W4237800202","https://openalex.org/W4254943920"],"related_works":["https://openalex.org/W2345084757","https://openalex.org/W2184848282","https://openalex.org/W3023652929","https://openalex.org/W2123201271","https://openalex.org/W2025312983","https://openalex.org/W2025546921","https://openalex.org/W2250448857","https://openalex.org/W1971314794","https://openalex.org/W4241316624","https://openalex.org/W2595373100"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":3},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
