{"id":"https://openalex.org/W2017507442","doi":"https://doi.org/10.1016/j.saa.2012.01.034","title":"Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO\u2013LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide","display_name":"Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO\u2013LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide","publication_year":2012,"publication_date":"2012-01-30","ids":{"openalex":"https://openalex.org/W2017507442","doi":"https://doi.org/10.1016/j.saa.2012.01.034","mag":"2017507442","pmid":"https://pubmed.ncbi.nlm.nih.gov/22381785"},"language":"en","primary_location":{"id":"doi:10.1016/j.saa.2012.01.034","doi":"https://doi.org/10.1016/j.saa.2012.01.034","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2012.01.034","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","is_traditional":true,"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/A5058525057","display_name":"Vadivelu Balachandran","orcid":"https://orcid.org/0000-0003-1032-1812","observed_orcids":["https://orcid.org/0000-0003-1032-1812"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"V. Balachandran","raw_affiliation_strings":["Research Department of Physics, A A Government Arts College, Musiri 621 211, India. brsbala@rediffmail.com","Research Department of Physics, A.A. Government Arts College, Musiri 621 211, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Department of Physics, A A Government Arts College, Musiri 621 211, India. brsbala@rediffmail.com","institution_ids":[]},{"raw_affiliation_string":"Research Department of Physics, A.A. Government Arts College, Musiri 621 211, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110235446","display_name":"Sree Lalitha","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"S. Lalitha","raw_affiliation_strings":["P.G. & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"P.G. & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101752885","display_name":"S. R\u0227jeswari","orcid":"https://orcid.org/0009-0008-7218-7376","observed_orcids":["https://orcid.org/0009-0008-7218-7376"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"S. Rajeswari","raw_affiliation_strings":["P.G. & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"P.G. & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5058525057"],"corresponding_institution_ids":[],"apc_list":{"value":3750,"currency":"USD","value_usd":3750},"apc_paid":null,"fwci":0.3606,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.50580407,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"91","issue":null,"first_page":"146","last_page":"157"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9218999743461609,"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":0.9218999743461609,"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":0.0406000018119812,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.015399999916553497,"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/vibrational-spectra","display_name":"vibrational spectra","score":0.7919999957084656},{"id":"https://openalex.org/keywords/infrared-spectra","display_name":"infrared spectra","score":0.7799999713897705},{"id":"https://openalex.org/keywords/raman-spectra","display_name":"Raman spectra","score":0.9929999709129333},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.8650000095367432},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"molecular geometry","score":0.7379999756813049},{"id":"https://openalex.org/keywords/homo-lumo-analysis","display_name":"HOMO-LUMO analysis","score":0.9570000171661377},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.7730000019073486},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.781000018119812},{"id":"https://openalex.org/keywords/thermodynamic-parameters","display_name":"thermodynamic parameters","score":0.9430000185966492}],"concepts":[{"id":"https://openalex.org/C2778522978","wikidata":"https://www.wikidata.org/wiki/Q412784","display_name":"Phthalimide","level":2,"score":0.991663932800293},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.6727834343910217},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.666492760181427},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6520929932594299},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5301865935325623},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.5225743055343628},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4469866454601288},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.43044543266296387},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3876233398914337},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3816218972206116},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19000965356826782},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13868045806884766},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0714777410030365}],"mesh":[{"descriptor_ui":"D008745","descriptor_name":"Methylation","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010797","descriptor_name":"Phthalimides","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":"D013059","descriptor_name":"Spectrum Analysis, Raman","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":"D054879","descriptor_name":"Halogenation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.saa.2012.01.034","doi":"https://doi.org/10.1016/j.saa.2012.01.034","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2012.01.034","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:22381785","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22381785","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":24,"referenced_works":["https://openalex.org/W55869972","https://openalex.org/W594943698","https://openalex.org/W1507111798","https://openalex.org/W1560694348","https://openalex.org/W1963982052","https://openalex.org/W1975157198","https://openalex.org/W1990931991","https://openalex.org/W1993997122","https://openalex.org/W1997981147","https://openalex.org/W2003760789","https://openalex.org/W2009568290","https://openalex.org/W2021608594","https://openalex.org/W2024999278","https://openalex.org/W2049176819","https://openalex.org/W2050840000","https://openalex.org/W2056784796","https://openalex.org/W2086336085","https://openalex.org/W2086803729","https://openalex.org/W2094498700","https://openalex.org/W2110623308","https://openalex.org/W2970137029","https://openalex.org/W3023193158","https://openalex.org/W3198140284","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1963982052","https://openalex.org/W1987719712","https://openalex.org/W2007009525","https://openalex.org/W1982198041","https://openalex.org/W2093302506","https://openalex.org/W2024999278","https://openalex.org/W2898234863","https://openalex.org/W1981726990","https://openalex.org/W1999075331","https://openalex.org/W2062927096"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
