{"doi":"10.1021/jp065836o","title":"Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach","abstract":null,"journal":"The Journal of Physical Chemistry A","year":2006,"id":656775,"datarank":0.7206031567099886,"base_score":4.804021044733257,"endowment":4.804021044733257,"self_citation_contribution":0.7206031567099886,"citation_network_contribution":0.0,"self_endowment_contribution":0.7206031567099886,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":121,"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":1714412,"name":"Shridhar R. Gadre","orcid":null,"position":1,"is_corresponding":false},{"id":1127989,"name":"Libero J. Bartolotti","orcid":"0000-0003-4155-5048","position":2,"is_corresponding":false},{"id":1714411,"name":"Milind M. Deshmukh","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach","abstract":"A novel method, based on the molecular tailoring approach for estimating intramolecular hydrogen bond energies, is proposed. Here, as a case study, the O-H...O bond energy is directly estimated by addition/subtraction of the single point individual fragment energies. This method is tested on polyhydroxy molecules at MP2 and B3LYP levels of theory. It is seen to be able to distinguish between weak ( approximately 1 kcal mol(-1)) and moderately strong ( approximately 5 kcal mol(-1)) hydrogen bonds in polyhydroxy molecules.","is_dataset_classified":null,"base_score":4.804021044733257,"endowment":4.804021044733257,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"17091958","pmcid":null,"openalex_id":"https://openalex.org/W2084089671","authors":[],"funders":[],"total_grants":0,"fwci":6.0555,"citation_percentile":0.96537567,"influential_citations":0,"citation_trend":[{"year":2012,"count":6},{"year":2013,"count":2},{"year":2014,"count":1},{"year":2015,"count":5},{"year":2016,"count":2},{"year":2017,"count":4},{"year":2018,"count":4},{"year":2019,"count":6},{"year":2020,"count":7},{"year":2021,"count":10},{"year":2022,"count":9},{"year":2023,"count":10},{"year":2024,"count":8},{"year":2025,"count":13},{"year":2026,"count":8}],"oa_status":"green","license":"cc-by-nc","oa_locations":[{"url":"https://figshare.com/articles/Estimation_of_Intramolecular_Hydrogen_Bond_Energy_via_Molecular_Tailoring_Approach/2978965","host_type":"repository"},{"url":"https://figshare.com/articles/Estimation_of_Intramolecular_Hydrogen_Bond_Energy_via_Molecular_Tailoring_Approach/2978965","host_type":"repository"},{"url":"https://pubs.acs.org/doi/pdf/10.1021/jp065836o","host_type":"publisher"},{"url":"https://doi.org/10.1021/jp065836o","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/17091958","host_type":"repository"}],"fields_of_study":["Crystallography and molecular interactions","Synthesis and Properties of Aromatic Compounds","Free Radicals and Antioxidants"],"mesh_terms":[],"keywords":["Intramolecular force","Hydrogen bond","Molecule","Bond energy","Computational chemistry","Chemistry","Hydrogen","Hydrogen molecule","Materials science","Stereochemistry","Organic chemistry"],"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":"2026-08-11T22:13:39.741927Z","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":[]}