{"id":"https://openalex.org/W2010537652","doi":"https://doi.org/10.1016/j.theochem.2005.10.001","title":"Substituent and solvent effects on the rotational barriers in selenoamides: A theoretical study","display_name":"Substituent and solvent effects on the rotational barriers in selenoamides: A theoretical study","publication_year":2005,"publication_date":"2005-12-28","ids":{"openalex":"https://openalex.org/W2010537652","doi":"https://doi.org/10.1016/j.theochem.2005.10.001","mag":"2010537652"},"language":"en","primary_location":{"id":"doi:10.1016/j.theochem.2005.10.001","doi":"https://doi.org/10.1016/j.theochem.2005.10.001","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.theochem.2005.10.001","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"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":"Journal of Molecular Structure: THEOCHEM","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2010537652"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5111645297","display_name":"Damanjit Kaur","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I165682329","display_name":"Guru Nanak Dev University","ror":"https://ror.org/05ghzpa93","country_code":"IN","type":"education","lineage":["https://openalex.org/I165682329"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Damanjit Kaur","raw_affiliation_strings":["Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India","institution_ids":["https://openalex.org/I165682329"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018515352","display_name":"Punita Sharma","orcid":"https://orcid.org/0000-0001-6606-9818","observed_orcids":["https://orcid.org/0000-0001-6606-9818"]},"institutions":[{"id":"https://openalex.org/I165682329","display_name":"Guru Nanak Dev University","ror":"https://ror.org/05ghzpa93","country_code":"IN","type":"education","lineage":["https://openalex.org/I165682329"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Punita Sharma","raw_affiliation_strings":["Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India","institution_ids":["https://openalex.org/I165682329"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038348983","display_name":"Prasad V. Bharatam","orcid":"https://orcid.org/0000-0002-7064-8561","observed_orcids":["https://orcid.org/0000-0002-7064-8561"]},"institutions":[{"id":"https://openalex.org/I165682329","display_name":"Guru Nanak Dev University","ror":"https://ror.org/05ghzpa93","country_code":"IN","type":"education","lineage":["https://openalex.org/I165682329"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Prasad V. Bharatam","raw_affiliation_strings":["Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India","institution_ids":["https://openalex.org/I165682329"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037099182","display_name":"Neeru Dogra","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I165682329","display_name":"Guru Nanak Dev University","ror":"https://ror.org/05ghzpa93","country_code":"IN","type":"education","lineage":["https://openalex.org/I165682329"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Neeru Dogra","raw_affiliation_strings":["Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India","institution_ids":["https://openalex.org/I165682329"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5111645297"],"corresponding_institution_ids":["https://openalex.org/I165682329"],"apc_list":null,"apc_paid":null,"fwci":1.7154,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.80959897,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"759","issue":"1-3","first_page":"41","last_page":"49"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11931","display_name":"Organoselenium and organotellurium chemistry","score":0.9878000020980835,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11931","display_name":"Organoselenium and organotellurium chemistry","score":0.9878000020980835,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.002400000113993883,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.002199999988079071,"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/selenoamides","display_name":"selenoamides","score":0.9900000095367432},{"id":"https://openalex.org/keywords/rotational-barriers","display_name":"rotational barriers","score":0.9610000252723694},{"id":"https://openalex.org/keywords/c-n-bond-rotation","display_name":"C-N bond rotation","score":0.8759999871253967},{"id":"https://openalex.org/keywords/substituent-effects","display_name":"substituent effects","score":0.9110000133514404},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.9959999918937683},{"id":"https://openalex.org/keywords/thioamides","display_name":"thioamides","score":0.9200000166893005},{"id":"https://openalex.org/keywords/amides","display_name":"amides","score":0.9139999747276306},{"id":"https://openalex.org/keywords/steric-effects","display_name":"steric effects","score":0.8980000019073486},{"id":"https://openalex.org/keywords/hyperconjugation","display_name":"hyperconjugation","score":0.9950000047683716},{"id":"https://openalex.org/keywords/anomeric-effect","display_name":"anomeric effect","score":0.9459999799728394},{"id":"https://openalex.org/keywords/solvent-polarity","display_name":"solvent polarity","score":0.6200000047683716},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.6890000104904175}],"concepts":[{"id":"https://openalex.org/C177186529","wikidata":"https://www.wikidata.org/wiki/Q899217","display_name":"Hyperconjugation","level":3,"score":0.8813395500183105},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8452959060668945},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.7680813074111938},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.7274781465530396},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.6839115619659424},{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.6565887928009033},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.5983873605728149},{"id":"https://openalex.org/C191423414","wikidata":"https://www.wikidata.org/wiki/Q567574","display_name":"Anomeric effect","level":3,"score":0.5876059532165527},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.5694968104362488},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5404243469238281},{"id":"https://openalex.org/C2992176605","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent polarity","level":3,"score":0.5210065841674805},{"id":"https://openalex.org/C2777361361","wikidata":"https://www.wikidata.org/wiki/Q1112585","display_name":"Polarity (international relations)","level":3,"score":0.49285101890563965},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.48821523785591125},{"id":"https://openalex.org/C74050887","wikidata":"https://www.wikidata.org/wiki/Q848368","display_name":"Rotation (mathematics)","level":2,"score":0.42672374844551086},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3637528419494629},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3286851644515991},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.20053154230117798},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1886489987373352},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15968838334083557},{"id":"https://openalex.org/C7947691","wikidata":"https://www.wikidata.org/wiki/Q567575","display_name":"Anomer","level":2,"score":0.1464279294013977},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C1491633281","wikidata":"https://www.wikidata.org/wiki/Q7868","display_name":"Cell","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.theochem.2005.10.001","doi":"https://doi.org/10.1016/j.theochem.2005.10.001","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.theochem.2005.10.001","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"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":"Journal of Molecular Structure: THEOCHEM","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320721","display_name":"Council of Scientific and Industrial Research, India","ror":"https://ror.org/021wm7p51"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W893869337","https://openalex.org/W1550061415","https://openalex.org/W1965737335","https://openalex.org/W1966173234","https://openalex.org/W1971774335","https://openalex.org/W1979126133","https://openalex.org/W1979711453","https://openalex.org/W1984239928","https://openalex.org/W1985015439","https://openalex.org/W1986230696","https://openalex.org/W1990371099","https://openalex.org/W1992752160","https://openalex.org/W1994592793","https://openalex.org/W1998527940","https://openalex.org/W2005731716","https://openalex.org/W2007014251","https://openalex.org/W2009681328","https://openalex.org/W2013359721","https://openalex.org/W2016871614","https://openalex.org/W2018284912","https://openalex.org/W2022012315","https://openalex.org/W2022265194","https://openalex.org/W2023028199","https://openalex.org/W2024029579","https://openalex.org/W2028523928","https://openalex.org/W2029040572","https://openalex.org/W2029918421","https://openalex.org/W2033045881","https://openalex.org/W2038767330","https://openalex.org/W2041038474","https://openalex.org/W2043908451","https://openalex.org/W2046729271","https://openalex.org/W2048604388","https://openalex.org/W2055416491","https://openalex.org/W2056657580","https://openalex.org/W2064262385","https://openalex.org/W2069002738","https://openalex.org/W2069591274","https://openalex.org/W2070160279","https://openalex.org/W2070458959","https://openalex.org/W2074243376","https://openalex.org/W2077450142","https://openalex.org/W2078978470","https://openalex.org/W2080014437","https://openalex.org/W2083547109","https://openalex.org/W2085269162","https://openalex.org/W2094638185","https://openalex.org/W2095418495","https://openalex.org/W2104012772","https://openalex.org/W2111199564","https://openalex.org/W2129579634","https://openalex.org/W2140894523","https://openalex.org/W2326203395","https://openalex.org/W2331727781","https://openalex.org/W2331904099","https://openalex.org/W2335680004","https://openalex.org/W2485889222","https://openalex.org/W2951107886","https://openalex.org/W2951482115","https://openalex.org/W2951547264","https://openalex.org/W2952691670","https://openalex.org/W2952803652","https://openalex.org/W2984501823","https://openalex.org/W3129191898","https://openalex.org/W4249540105"],"related_works":["https://openalex.org/W2140894523","https://openalex.org/W2024630735","https://openalex.org/W1978732898","https://openalex.org/W2069591274","https://openalex.org/W2044560591","https://openalex.org/W925793506","https://openalex.org/W2064051391","https://openalex.org/W1997027902","https://openalex.org/W2021040947","https://openalex.org/W2086215661"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}
