{"id":"https://openalex.org/W2017733496","doi":"https://doi.org/10.1016/j.saa.2013.06.024","title":"Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO\u2013LUMO analysis of 3-hydroxybenzaldehyde and its cation","display_name":"Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO\u2013LUMO analysis of 3-hydroxybenzaldehyde and its cation","publication_year":2013,"publication_date":"2013-06-28","ids":{"openalex":"https://openalex.org/W2017733496","doi":"https://doi.org/10.1016/j.saa.2013.06.024","mag":"2017733496","pmid":"https://pubmed.ncbi.nlm.nih.gov/23892343"},"language":"en","primary_location":{"id":"doi:10.1016/j.saa.2013.06.024","doi":"https://doi.org/10.1016/j.saa.2013.06.024","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2013.06.024","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/A5004131969","display_name":"S. Muthu","orcid":"https://orcid.org/0000-0002-5974-9732","observed_orcids":["https://orcid.org/0000-0002-5974-9732"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"S. Muthu","raw_affiliation_strings":["Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur, Tamil Nadu, India. muthu@svce.ac.in","Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur, Tamil Nadu, India;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur, Tamil Nadu, India. muthu@svce.ac.in","institution_ids":[]},{"raw_affiliation_string":"Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur, Tamil Nadu, India;","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069904253","display_name":"M. Prasath","orcid":"https://orcid.org/0000-0002-9626-1162","observed_orcids":["https://orcid.org/0000-0002-9626-1162"]},"institutions":[{"id":"https://openalex.org/I182997119","display_name":"Manonmaniam Sundaranar University","ror":"https://ror.org/02qgw5c67","country_code":"IN","type":"education","lineage":["https://openalex.org/I182997119"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"M. Prasath","raw_affiliation_strings":["Department of Physics, Aksheyaa College of Engineering, Puludivakkam, Tamil Nadu, India","Department of Physics, Manonmaniam Sundaranar University, Tirunelveli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Aksheyaa College of Engineering, Puludivakkam, Tamil Nadu, India","institution_ids":[]},{"raw_affiliation_string":"Department of Physics, Manonmaniam Sundaranar University, Tirunelveli, Tamil Nadu, India","institution_ids":["https://openalex.org/I182997119"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5004131969"],"corresponding_institution_ids":[],"apc_list":{"value":3750,"currency":"USD","value_usd":3750},"apc_paid":null,"fwci":0.2315,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.44385458,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"115","issue":null,"first_page":"789","last_page":"799"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":1.0,"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":1.0,"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":0.0,"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":0.0,"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/3-hydroxybenzaldehyde","display_name":"3-hydroxybenzaldehyde","score":1.0},{"id":"https://openalex.org/keywords/nonlinear-optical-materials","display_name":"nonlinear optical materials","score":0.9760000109672546},{"id":"https://openalex.org/keywords/first-hyperpolarizability","display_name":"first hyperpolarizability","score":0.9629999995231628},{"id":"https://openalex.org/keywords/intramolecular-charge-transfer","display_name":"intramolecular charge transfer","score":0.7369999885559082},{"id":"https://openalex.org/keywords/hyperconjugation","display_name":"hyperconjugation","score":0.7139999866485596},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.734000027179718},{"id":"https://openalex.org/keywords/homo-lumo-analysis","display_name":"HOMO-LUMO analysis","score":0.9509999752044678},{"id":"https://openalex.org/keywords/fukui-function","display_name":"Fukui function","score":0.7490000128746033},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.7850000262260437},{"id":"https://openalex.org/keywords/thermal-stability","display_name":"thermal stability","score":0.7269999980926514}],"concepts":[{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.922993004322052},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.9034832715988159},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.7986087799072266},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.7236963510513306},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4792599678039551},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4470656216144562},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42449796199798584},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.362152636051178},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2349264919757843},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.15729933977127075},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15289658308029175}],"mesh":[{"descriptor_ui":"D001547","descriptor_name":"Benzaldehydes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002412","descriptor_name":"Cations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013818","descriptor_name":"Thermogravimetry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017550","descriptor_name":"Spectroscopy, Fourier Transform Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017711","descriptor_name":"Nonlinear Dynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055620","descriptor_name":"Optical Phenomena","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":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.saa.2013.06.024","doi":"https://doi.org/10.1016/j.saa.2013.06.024","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2013.06.024","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:23892343","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23892343","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":50,"referenced_works":["https://openalex.org/W2908457","https://openalex.org/W588696479","https://openalex.org/W1005476206","https://openalex.org/W1964601076","https://openalex.org/W1965173894","https://openalex.org/W1966922702","https://openalex.org/W1971646607","https://openalex.org/W1975879685","https://openalex.org/W1977378776","https://openalex.org/W1983465591","https://openalex.org/W1990005356","https://openalex.org/W1993139933","https://openalex.org/W1996901439","https://openalex.org/W2000091057","https://openalex.org/W2006073170","https://openalex.org/W2017457597","https://openalex.org/W2024315847","https://openalex.org/W2024353018","https://openalex.org/W2024819036","https://openalex.org/W2028856433","https://openalex.org/W2029203414","https://openalex.org/W2030082437","https://openalex.org/W2034691998","https://openalex.org/W2039237405","https://openalex.org/W2043230220","https://openalex.org/W2044202126","https://openalex.org/W2045976929","https://openalex.org/W2054328003","https://openalex.org/W2054937999","https://openalex.org/W2061060845","https://openalex.org/W2062057790","https://openalex.org/W2062615223","https://openalex.org/W2071697102","https://openalex.org/W2077883182","https://openalex.org/W2084480785","https://openalex.org/W2086333181","https://openalex.org/W2086458318","https://openalex.org/W2091996211","https://openalex.org/W2093202601","https://openalex.org/W2093574720","https://openalex.org/W2106824077","https://openalex.org/W2133524519","https://openalex.org/W2138439739","https://openalex.org/W2142645112","https://openalex.org/W2158959608","https://openalex.org/W2171962907","https://openalex.org/W2336419541","https://openalex.org/W2477603435","https://openalex.org/W4235908140","https://openalex.org/W4254943920"],"related_works":["https://openalex.org/W1967436189","https://openalex.org/W2127774475","https://openalex.org/W2027200084","https://openalex.org/W1986320386","https://openalex.org/W1963959144","https://openalex.org/W4233373605","https://openalex.org/W2079800470","https://openalex.org/W1976079272","https://openalex.org/W1970568416","https://openalex.org/W2067338612"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}