{"id":"https://openalex.org/W2072385997","doi":"https://doi.org/10.1016/j.saa.2014.09.058","title":"FT-IR and FT-Raman spectra, MEP and HOMO\u2013LUMO of 2,5-dichlorobenzonitrile: DFT study","display_name":"FT-IR and FT-Raman spectra, MEP and HOMO\u2013LUMO of 2,5-dichlorobenzonitrile: DFT study","publication_year":2014,"publication_date":"2014-09-28","ids":{"openalex":"https://openalex.org/W2072385997","doi":"https://doi.org/10.1016/j.saa.2014.09.058","mag":"2072385997","pmid":"https://pubmed.ncbi.nlm.nih.gov/25448947"},"language":"en","primary_location":{"id":"doi:10.1016/j.saa.2014.09.058","doi":"https://doi.org/10.1016/j.saa.2014.09.058","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2014.09.058","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/A5050085943","display_name":"Mauricio Alcolea Palafox","orcid":"https://orcid.org/0000-0001-5353-993X","observed_orcids":["https://orcid.org/0000-0001-5353-993X"]},"institutions":[{"id":"https://openalex.org/I121748325","display_name":"Universidad Complutense de Madrid","ror":"https://ror.org/02p0gd045","country_code":"ES","type":"education","lineage":["https://openalex.org/I121748325"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"M. Alcolea Palafox","raw_affiliation_strings":["Departamento de Qu\u00edmica-F\u00edsica I, Facultad de Ciencias Qu\u00edmicas, Universidad Complutense, Madrid 28040, Spain. Electronic address: alcolea@ucm.es","Departamento de Qu\u00edmica-F\u00edsica I, Facultad de Ciencias Qu\u00edmicas, Universidad Complutense, Madrid 28040, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica-F\u00edsica I, Facultad de Ciencias Qu\u00edmicas, Universidad Complutense, Madrid 28040, Spain. Electronic address: alcolea@ucm.es","institution_ids":["https://openalex.org/I121748325"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica-F\u00edsica I, Facultad de Ciencias Qu\u00edmicas, Universidad Complutense, Madrid 28040, Spain","institution_ids":["https://openalex.org/I121748325"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088572224","display_name":"Daisy Bhat","orcid":"https://orcid.org/0000-0002-8703-6545","observed_orcids":["https://orcid.org/0000-0002-8703-6545"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daisy Bhat","raw_affiliation_strings":["R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070232042","display_name":"Yasha Goyal","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yasha Goyal","raw_affiliation_strings":["R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113711210","display_name":"Shabbir Ahmad","orcid":"https://orcid.org/0000-0001-8168-7526","observed_orcids":["https://orcid.org/0000-0001-8168-7526"]},"institutions":[{"id":"https://openalex.org/I171210897","display_name":"Aligarh Muslim University","ror":"https://ror.org/03kw9gc02","country_code":"IN","type":"education","lineage":["https://openalex.org/I171210897"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shabbir Ahmad","raw_affiliation_strings":["Department of Physics, Aligarh Muslim University, Aligarh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Aligarh Muslim University, Aligarh, India","institution_ids":["https://openalex.org/I171210897"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033057495","display_name":"Isaac Hubert Joe","orcid":"https://orcid.org/0000-0003-0621-5048","observed_orcids":["https://orcid.org/0000-0003-0621-5048"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"I. Hubert Joe","raw_affiliation_strings":["Department of Physics, Mar Ivanios College, Thiruvananthapuram 6959 015, Kerala, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Mar Ivanios College, Thiruvananthapuram 6959 015, Kerala, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083025014","display_name":"V. K. Rastogi","orcid":"https://orcid.org/0000-0002-2060-3277","observed_orcids":["https://orcid.org/0000-0002-2060-3277"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"V.K. Rastogi","raw_affiliation_strings":["R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India; Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India. Electronic address: v_krastogi@rediffmail.com","Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India","R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India; Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India. Electronic address: v_krastogi@rediffmail.com","institution_ids":[]},{"raw_affiliation_string":"Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India","institution_ids":[]},{"raw_affiliation_string":"R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5050085943","https://openalex.org/A5083025014"],"corresponding_institution_ids":["https://openalex.org/I121748325"],"apc_list":{"value":3750,"currency":"USD","value_usd":3750},"apc_paid":null,"fwci":0.3365,"has_fulltext":false,"cited_by_count":46,"citation_normalized_percentile":{"value":0.49170865,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"136","issue":null,"first_page":"464","last_page":"472"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.8095999956130981,"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":0.8095999956130981,"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":0.09210000187158585,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.039400000125169754,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ftir-spectra","display_name":"FTIR spectra","score":0.8040000200271606},{"id":"https://openalex.org/keywords/ft-raman-spectra","display_name":"FT-Raman spectra","score":1.0},{"id":"https://openalex.org/keywords/vibrational-assignment","display_name":"vibrational assignment","score":0.7369999885559082},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.8679999709129333},{"id":"https://openalex.org/keywords/thermodynamic-parameters","display_name":"thermodynamic parameters","score":0.8859999775886536},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"molecular geometry","score":0.8100000023841858},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.7839999794960022},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.9990000128746033},{"id":"https://openalex.org/keywords/homo-lumo-analysis","display_name":"HOMO-LUMO analysis","score":0.8960000276565552},{"id":"https://openalex.org/keywords/nitrile-compounds","display_name":"nitrile compounds","score":0.6389999985694885}],"concepts":[{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.7797447443008423},{"id":"https://openalex.org/C121130766","wikidata":"https://www.wikidata.org/wiki/Q192510","display_name":"Wavenumber","level":2,"score":0.7476789355278015},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.7123955488204956},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.7100414037704468},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6149085760116577},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.5487105846405029},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5015239715576172},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.46159741282463074},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.4605047404766083},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.4440048635005951},{"id":"https://openalex.org/C160892712","wikidata":"https://www.wikidata.org/wiki/Q901559","display_name":"Fourier transform infrared spectroscopy","level":2,"score":0.4295375645160675},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41070249676704407},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3854903280735016},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.34333401918411255},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13232892751693726},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.1087428629398346},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09748786687850952},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":"D009570","descriptor_name":"Nitriles","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":true},{"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":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.saa.2014.09.058","doi":"https://doi.org/10.1016/j.saa.2014.09.058","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2014.09.058","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:25448947","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25448947","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W648378809","https://openalex.org/W1516297516","https://openalex.org/W1970984256","https://openalex.org/W1972537655","https://openalex.org/W1972813980","https://openalex.org/W1972882536","https://openalex.org/W1973045200","https://openalex.org/W1973667273","https://openalex.org/W1977307874","https://openalex.org/W1984362624","https://openalex.org/W1985331672","https://openalex.org/W1986287383","https://openalex.org/W1991895662","https://openalex.org/W2002376969","https://openalex.org/W2005073750","https://openalex.org/W2009718406","https://openalex.org/W2011254772","https://openalex.org/W2012953715","https://openalex.org/W2018287090","https://openalex.org/W2057015058","https://openalex.org/W2058563483","https://openalex.org/W2064037963","https://openalex.org/W2067216797","https://openalex.org/W2076696973","https://openalex.org/W2077646262","https://openalex.org/W2080085407","https://openalex.org/W2082493836","https://openalex.org/W2086758329","https://openalex.org/W2089137873","https://openalex.org/W2093340456","https://openalex.org/W2095948981","https://openalex.org/W2101958915","https://openalex.org/W2123969193","https://openalex.org/W2139348681","https://openalex.org/W2150195378","https://openalex.org/W2162123086","https://openalex.org/W2162433446","https://openalex.org/W2171445884","https://openalex.org/W2886766606","https://openalex.org/W3037554991","https://openalex.org/W4250717522","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2009718406","https://openalex.org/W1991895662","https://openalex.org/W1973667273","https://openalex.org/W2503077255","https://openalex.org/W4416175063","https://openalex.org/W2003938037","https://openalex.org/W2070907361","https://openalex.org/W1972882536","https://openalex.org/W2080803742","https://openalex.org/W2086758329"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":5},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}