{"id":"https://openalex.org/W2005645076","doi":"https://doi.org/10.1016/j.saa.2009.08.020","title":"Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory","display_name":"Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory","publication_year":2009,"publication_date":"2009-08-14","ids":{"openalex":"https://openalex.org/W2005645076","doi":"https://doi.org/10.1016/j.saa.2009.08.020","mag":"2005645076","pmid":"https://pubmed.ncbi.nlm.nih.gov/19716338"},"language":"en","primary_location":{"id":"doi:10.1016/j.saa.2009.08.020","doi":"https://doi.org/10.1016/j.saa.2009.08.020","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2009.08.020","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":"https://openalex.org/A5051741107","display_name":"V. Arjunan","orcid":"https://orcid.org/0000-0002-1727-2913","observed_orcids":["https://orcid.org/0000-0002-1727-2913"]},"institutions":[{"id":"https://openalex.org/I4210089590","display_name":"Kanchi Mamunivar Centre for Post Graduate Studies","ror":"https://ror.org/00bsyjc58","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210089590"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"V. Arjunan","raw_affiliation_strings":["Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com","Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com","institution_ids":["https://openalex.org/I4210089590"]},{"raw_affiliation_string":"Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India","institution_ids":["https://openalex.org/I4210089590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052654357","display_name":"P.S. Balamourougane","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I160682246","display_name":"PRIST University","ror":"https://ror.org/00jffx511","country_code":"IN","type":"education","lineage":["https://openalex.org/I160682246"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"P.S. Balamourougane","raw_affiliation_strings":["Centre for Research and Development, PRIST University, Vallam, Thanjavur 613 403, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Research and Development, PRIST University, Vallam, Thanjavur 613 403, India","institution_ids":["https://openalex.org/I160682246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043229605","display_name":"I. Saravanan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I160682246","display_name":"PRIST University","ror":"https://ror.org/00jffx511","country_code":"IN","type":"education","lineage":["https://openalex.org/I160682246"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"I. Saravanan","raw_affiliation_strings":["Centre for Research and Development, PRIST University, Vallam, Thanjavur 613 403, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Research and Development, PRIST University, Vallam, Thanjavur 613 403, India","institution_ids":["https://openalex.org/I160682246"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102901844","display_name":"Surya S. Mohan","orcid":"https://orcid.org/0009-0002-9739-1003","observed_orcids":["https://orcid.org/0009-0002-9739-1003"]},"institutions":[{"id":"https://openalex.org/I160682246","display_name":"PRIST University","ror":"https://ror.org/00jffx511","country_code":"IN","type":"education","lineage":["https://openalex.org/I160682246"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"S. Mohan","raw_affiliation_strings":["Centre for Research and Development, PRIST University, Vallam, Thanjavur 613 403, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Research and Development, PRIST University, Vallam, Thanjavur 613 403, India","institution_ids":["https://openalex.org/I160682246"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5051741107"],"corresponding_institution_ids":["https://openalex.org/I4210089590"],"apc_list":{"value":3750,"currency":"USD","value_usd":3750},"apc_paid":null,"fwci":1.9529,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.85679691,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"74","issue":"3","first_page":"798","last_page":"807"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.5083000063896179,"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":0.5083000063896179,"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":0.3188000023365021,"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":0.10459999740123749,"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":0.7490000128746033},{"id":"https://openalex.org/keywords/ftir-spectra","display_name":"FTIR spectra","score":0.7540000081062317},{"id":"https://openalex.org/keywords/ft-raman-spectra","display_name":"FT-Raman spectra","score":1.0},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.6589999794960022},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"molecular geometry","score":0.6060000061988831},{"id":"https://openalex.org/keywords/potential-energy-distribution","display_name":"potential energy distribution","score":0.7979999780654907},{"id":"https://openalex.org/keywords/ab-initio-force-field","display_name":"ab initio force field","score":0.7739999890327454}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7680941820144653},{"id":"https://openalex.org/C2780639532","wikidata":"https://www.wikidata.org/wiki/Q7041427","display_name":"Nitro","level":3,"score":0.6582289338111877},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6562319993972778},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6561299562454224},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.5613632202148438},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5408843159675598},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5163344144821167},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.5093585252761841},{"id":"https://openalex.org/C32758168","wikidata":"https://www.wikidata.org/wiki/Q900488","display_name":"Normal mode","level":3,"score":0.48945489525794983},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46907490491867065},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35242658853530884},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3418942093849182},{"id":"https://openalex.org/C198394728","wikidata":"https://www.wikidata.org/wiki/Q3695508","display_name":"Vibration","level":2,"score":0.23832350969314575},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08296060562133789},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08042076230049133},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07929691672325134},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":false},{"descriptor_ui":"D013059","descriptor_name":"Spectrum Analysis, Raman","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":false},{"descriptor_ui":"D014992","descriptor_name":"Xylenes","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D014992","descriptor_name":"Xylenes","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D014992","descriptor_name":"Xylenes","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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":"D017550","descriptor_name":"Spectroscopy, Fourier Transform Infrared","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}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.saa.2009.08.020","doi":"https://doi.org/10.1016/j.saa.2009.08.020","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2009.08.020","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:19716338","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19716338","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":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/7","score":0.8999999761581421,"display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W644372051","https://openalex.org/W813153678","https://openalex.org/W1560694348","https://openalex.org/W1961881006","https://openalex.org/W1970012312","https://openalex.org/W1991181856","https://openalex.org/W1997272650","https://openalex.org/W1999742663","https://openalex.org/W2003067283","https://openalex.org/W2004849869","https://openalex.org/W2008942129","https://openalex.org/W2010799271","https://openalex.org/W2011014431","https://openalex.org/W2016681528","https://openalex.org/W2023271753","https://openalex.org/W2024036729","https://openalex.org/W2026045978","https://openalex.org/W2027774625","https://openalex.org/W2038414099","https://openalex.org/W2042818090","https://openalex.org/W2050611652","https://openalex.org/W2051237429","https://openalex.org/W2052442881","https://openalex.org/W2063545691","https://openalex.org/W2070467709","https://openalex.org/W2070773736","https://openalex.org/W2077835060","https://openalex.org/W2085970455","https://openalex.org/W2086957099","https://openalex.org/W2088097637","https://openalex.org/W2095562003","https://openalex.org/W2133524519","https://openalex.org/W2136161256","https://openalex.org/W2143981217","https://openalex.org/W3198140284"],"related_works":["https://openalex.org/W2007407272","https://openalex.org/W4230157914","https://openalex.org/W2066711016","https://openalex.org/W2008237878","https://openalex.org/W2000838728","https://openalex.org/W1524737788","https://openalex.org/W1991017022","https://openalex.org/W2005645076","https://openalex.org/W1989404557","https://openalex.org/W1967428566"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":6}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2025-10-10T00:00:00"}