{"doi":"10.1016/j.saa.2018.02.031","title":"Structural sensitivity of C H vibrational band in methyl benzoate","abstract":null,"journal":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","year":2018,"id":674897,"datarank":0.4566783656585135,"base_score":3.044522437723423,"endowment":3.044522437723423,"self_citation_contribution":0.4566783656585135,"citation_network_contribution":0.0,"self_endowment_contribution":0.4566783656585135,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":20,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1763331,"name":"Kiran Sankar Maiti","orcid":"0000-0001-5444-1301","position":1,"is_corresponding":false},{"id":868714,"name":"Susmita Roy","orcid":"0000-0001-6411-4347","position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Structural sensitivity of C H vibrational band in methyl benzoate","abstract":"The CH vibrational bands of methyl benzoate are studied to understand its coupling pattern with other vibrational bands of the biological molecule. This will facilitate to understand the biological structure and dynamics in spectroscopic as well as in microscopic study. Due to the congested spectroscopic pattern, near degeneracy, and strong anharmonicity of the CH stretch vibrations, assignment of the CH vibrational frequencies are often misleading. Anharmonic vibrational frequency calculation with multidimensional potential energy surface interprets the CH vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational frequency calculation and discuss the unexpected red shift of asymmetric CH stretch vibration of methyl group. The CD stretch vibrational band which is splitted to double peaks due to the Fermi resonance is also discussed here.","is_dataset_classified":null,"base_score":3.044522437723423,"endowment":3.044522437723423,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"29459159","pmcid":null,"openalex_id":"https://openalex.org/W2791225239","authors":[],"funders":[{"funder_name":"Deutsche Forschungsgemeinschaft","grant_id":"unidentified","title":"unidentified"},{"funder_name":"Deutsche Forschungsgemeinschaft","grant_id":"","title":null}],"total_grants":2,"fwci":1.1604,"citation_percentile":0.77562552,"influential_citations":0,"citation_trend":[{"year":2018,"count":2},{"year":2019,"count":2},{"year":2020,"count":1},{"year":2021,"count":4},{"year":2023,"count":2},{"year":2024,"count":5},{"year":2025,"count":3},{"year":2026,"count":1}],"oa_status":"closed","license":"Elsevier TDM","oa_locations":[{"url":"https://api.elsevier.com/content/article/PII:S1386142518301422?httpAccept=text/xml","host_type":"publisher"},{"url":"https://api.elsevier.com/content/article/PII:S1386142518301422?httpAccept=text/plain","host_type":"publisher"},{"url":"https://doi.org/10.1016/j.saa.2018.02.031","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/29459159","host_type":"repository"},{"url":"https://dx.doi.org/10.1016/j.saa.2018.02.031","host_type":""}],"fields_of_study":["Spectroscopy and Quantum Chemical Studies","Spectroscopy and Laser Applications","Spectroscopy Techniques in Biomedical and Chemical Research","0103 physical sciences","01 natural sciences","0104 chemical sciences","Benzoates","Models, Molecular","Spectrum Analysis","Vibration"],"mesh_terms":["Benzoates","Models, Molecular","Spectrum Analysis","Vibration"],"keywords":["Anharmonicity","Fermi resonance","Molecular vibration","Rotational–vibrational coupling","Potential energy surface","Chemistry","Degeneracy (biology)","Molecular physics","Overtone band","Vibrational spectrum","Vibrational partition function","Coupling (piping)","Molecule","Infrared spectroscopy","Potential energy","Vibration","Hot band","Computational chemistry","Atomic physics","Materials science","Physics","Condensed matter physics","Quantum mechanics","Organic chemistry","Bioinformatics","Molecular structure","Vibrational spectroscopy","Red Shift","Anharmonic Frequency","Vscf Method","Models, Molecular","Spectrum Analysis","Benzoates"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-16T18:44:58.070945Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}