{"id":"https://openalex.org/W3200423796","doi":"https://doi.org/10.1016/j.molliq.2021.117549","title":"Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method","display_name":"Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method","publication_year":2021,"publication_date":"2021-09-17","ids":{"openalex":"https://openalex.org/W3200423796","doi":"https://doi.org/10.1016/j.molliq.2021.117549","mag":"3200423796"},"language":"en","primary_location":{"id":"doi:10.1016/j.molliq.2021.117549","doi":"https://doi.org/10.1016/j.molliq.2021.117549","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molliq.2021.117549","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","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":"Journal of Molecular Liquids","raw_type":"journal-article"},"volume":null,"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/A5002614905","display_name":"Aysha Fatima","orcid":"https://orcid.org/0000-0002-6449-4260","observed_orcids":["https://orcid.org/0000-0002-6449-4260"]},"institutions":[{"id":"https://openalex.org/I102471911","display_name":"Jiwaji University","ror":"https://ror.org/00w9a2z18","country_code":"IN","type":"education","lineage":["https://openalex.org/I102471911"]},{"id":"https://openalex.org/I147727580","display_name":"Dr. Bhimrao Ambedkar University","ror":"https://ror.org/00k4ab982","country_code":"IN","type":"education","lineage":["https://openalex.org/I147727580"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Aysha Fatima","raw_affiliation_strings":["Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India","S.O.S in Chemistry, Jiwaji University, Gwalior, 474011 M. P, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India","institution_ids":["https://openalex.org/I147727580"]},{"raw_affiliation_string":"S.O.S in Chemistry, Jiwaji University, Gwalior, 474011 M. P, India","institution_ids":["https://openalex.org/I102471911"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100677191","display_name":"Meenakshi Singh","orcid":"https://orcid.org/0000-0002-7307-2107","observed_orcids":["https://orcid.org/0000-0002-7307-2107"]},"institutions":[{"id":"https://openalex.org/I147727580","display_name":"Dr. Bhimrao Ambedkar University","ror":"https://ror.org/00k4ab982","country_code":"IN","type":"education","lineage":["https://openalex.org/I147727580"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Meenakshi Singh","raw_affiliation_strings":["Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India","institution_ids":["https://openalex.org/I147727580"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109895003","display_name":"Neha Agarwal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I147727580","display_name":"Dr. Bhimrao Ambedkar University","ror":"https://ror.org/00k4ab982","country_code":"IN","type":"education","lineage":["https://openalex.org/I147727580"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Neha Agarwal","raw_affiliation_strings":["Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India","institution_ids":["https://openalex.org/I147727580"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019507873","display_name":"Indresh Verma","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I94234084","display_name":"Indian Institute of Technology Kanpur","ror":"https://ror.org/05pjsgx75","country_code":"IN","type":"education","lineage":["https://openalex.org/I94234084"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Indresh Verma","raw_affiliation_strings":["Department of Chemistry, Indian Institute of Technology, Kanpur, 208016 U.P, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Indian Institute of Technology, Kanpur, 208016 U.P, India","institution_ids":["https://openalex.org/I94234084"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080882260","display_name":"Ray John Butcher","orcid":"https://orcid.org/0000-0003-2770-7076","observed_orcids":["https://orcid.org/0000-0003-2770-7076"]},"institutions":[{"id":"https://openalex.org/I137853757","display_name":"Howard University","ror":"https://ror.org/05gt1vc06","country_code":"US","type":"education","lineage":["https://openalex.org/I137853757"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ray J. Butcher","raw_affiliation_strings":["Department of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA","institution_ids":["https://openalex.org/I137853757"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046161863","display_name":"Nazia Siddiqui","orcid":"https://orcid.org/0000-0002-1195-8965","observed_orcids":["https://orcid.org/0000-0002-1195-8965"]},"institutions":[{"id":"https://openalex.org/I178254495","display_name":"Dayalbagh Educational Institute","ror":"https://ror.org/04q4j2f69","country_code":"IN","type":"education","lineage":["https://openalex.org/I178254495"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Nazia Siddiqui","raw_affiliation_strings":["USIC, Dayalbagh Educational Institute Agra, 282005 U.P, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"USIC, Dayalbagh Educational Institute Agra, 282005 U.P, India","institution_ids":["https://openalex.org/I178254495"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051250982","display_name":"Saleem Javed","orcid":"https://orcid.org/0000-0003-4623-100X","observed_orcids":["https://orcid.org/0000-0003-4623-100X"]},"institutions":[{"id":"https://openalex.org/I147727580","display_name":"Dr. Bhimrao Ambedkar University","ror":"https://ror.org/00k4ab982","country_code":"IN","type":"education","lineage":["https://openalex.org/I147727580"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Saleem Javed","raw_affiliation_strings":["Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Institute of H. Science, Khandari, Dr. Bhimrao Ambedkar University, Agra, 282002 U.P, India","institution_ids":["https://openalex.org/I147727580"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5046161863","https://openalex.org/A5051250982"],"corresponding_institution_ids":["https://openalex.org/I147727580","https://openalex.org/I178254495"],"apc_list":{"value":3560,"currency":"USD","value_usd":3560},"apc_paid":null,"fwci":2.0028,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.86984334,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"343","issue":null,"first_page":"117549","last_page":"117549"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9247999787330627,"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":0.9247999787330627,"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/T10464","display_name":"Crystal structures of chemical compounds","score":0.025699999183416367,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10798","display_name":"Crystallography and molecular interactions","score":0.013700000010430813,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/trans-4-hydroxy-l-proline","display_name":"trans-4-hydroxy-L-proline","score":0.9959999918937683},{"id":"https://openalex.org/keywords/vibration-analysis","display_name":"vibration analysis","score":0.6010000109672546},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.9629999995231628},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.8299999833106995},{"id":"https://openalex.org/keywords/fukui-function","display_name":"Fukui function","score":0.878000020980835},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.8240000009536743},{"id":"https://openalex.org/keywords/nonlinear-optical-properties","display_name":"nonlinear optical properties","score":0.6930000185966492},{"id":"https://openalex.org/keywords/hyperpolarizability","display_name":"hyperpolarizability","score":0.7870000004768372},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.5450000166893005},{"id":"https://openalex.org/keywords/protein-ligand-interactions","display_name":"protein-ligand interactions","score":0.8090000152587891},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.6740000247955322},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"crystal structure","score":0.5830000042915344},{"id":"https://openalex.org/keywords/intermolecular-hydrogen-bonding","display_name":"intermolecular hydrogen bonding","score":0.7039999961853027}],"concepts":[{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.8959347009658813},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7593529224395752},{"id":"https://openalex.org/C2780694488","wikidata":"https://www.wikidata.org/wiki/Q2477036","display_name":"Hyperpolarizability","level":4,"score":0.7153142690658569},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6717641353607178},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6210407614707947},{"id":"https://openalex.org/C2776959261","wikidata":"https://www.wikidata.org/wiki/Q5507650","display_name":"Fukui function","level":4,"score":0.5973500609397888},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5314786434173584},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5149758458137512},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5094459652900696},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.5035828948020935},{"id":"https://openalex.org/C63385615","wikidata":"https://www.wikidata.org/wiki/Q2869600","display_name":"Atoms in molecules","level":3,"score":0.48886626958847046},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.4518935978412628},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4111385941505432},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.28105536103248596},{"id":"https://openalex.org/C50027330","wikidata":"https://www.wikidata.org/wiki/Q908086","display_name":"Electrophile","level":3,"score":0.25769612193107605},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1254129707813263},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.06955260038375854},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.molliq.2021.117549","doi":"https://doi.org/10.1016/j.molliq.2021.117549","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molliq.2021.117549","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","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":"Journal of Molecular Liquids","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":70,"referenced_works":["https://openalex.org/W588696479","https://openalex.org/W1182899270","https://openalex.org/W1538602055","https://openalex.org/W1604198748","https://openalex.org/W1838623532","https://openalex.org/W1927899726","https://openalex.org/W1967508969","https://openalex.org/W1968798360","https://openalex.org/W1971314794","https://openalex.org/W1988010020","https://openalex.org/W1988982985","https://openalex.org/W1991510587","https://openalex.org/W1999066214","https://openalex.org/W1999251442","https://openalex.org/W2004587794","https://openalex.org/W2010294252","https://openalex.org/W2012488984","https://openalex.org/W2021740006","https://openalex.org/W2027238053","https://openalex.org/W2030530702","https://openalex.org/W2036354205","https://openalex.org/W2037544990","https://openalex.org/W2037987405","https://openalex.org/W2045158184","https://openalex.org/W2045920793","https://openalex.org/W2046486462","https://openalex.org/W2047937197","https://openalex.org/W2049132945","https://openalex.org/W2052914868","https://openalex.org/W2054600091","https://openalex.org/W2054759209","https://openalex.org/W2058586496","https://openalex.org/W2064678976","https://openalex.org/W2065173768","https://openalex.org/W2066263439","https://openalex.org/W2070019410","https://openalex.org/W2071955309","https://openalex.org/W2075311927","https://openalex.org/W2081065197","https://openalex.org/W2083948086","https://openalex.org/W2085663480","https://openalex.org/W2093914988","https://openalex.org/W2094498700","https://openalex.org/W2105668062","https://openalex.org/W2106100463","https://openalex.org/W2132525235","https://openalex.org/W2132629607","https://openalex.org/W2134756230","https://openalex.org/W2140602815","https://openalex.org/W2141784764","https://openalex.org/W2161162374","https://openalex.org/W2322778529","https://openalex.org/W2333800019","https://openalex.org/W2413038296","https://openalex.org/W2440833728","https://openalex.org/W2477603435","https://openalex.org/W2593436234","https://openalex.org/W2611877183","https://openalex.org/W2905038171","https://openalex.org/W2906091006","https://openalex.org/W2911550244","https://openalex.org/W2913469043","https://openalex.org/W2921638145","https://openalex.org/W2930968326","https://openalex.org/W2938102025","https://openalex.org/W2947539351","https://openalex.org/W3047101741","https://openalex.org/W3164152817","https://openalex.org/W4234400575","https://openalex.org/W4254943920"],"related_works":["https://openalex.org/W2808830698","https://openalex.org/W2955059382","https://openalex.org/W4210573941","https://openalex.org/W2953741090","https://openalex.org/W4386162564","https://openalex.org/W4390445960","https://openalex.org/W2276553945","https://openalex.org/W4288077198","https://openalex.org/W2972250507","https://openalex.org/W4281753183"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":18}],"updated_date":"2026-09-22T06:50:58.402377","created_date":"2021-09-27T00:00:00"}