{"doi":"10.1039/c8cp02424c","title":"A computationally-derived model for the solvatochromism of\n                    <i>p</i>\n                    -phenolates with high predictive power","abstract":"<p>\n                    We report that the positive, reverse or negative solvatochromism of\n                    <italic>p</italic>\n                    -phenolate-based dyes is highly correlated with the multireferential (MR) character of their ground-state wave function, with negative compounds presenting the highest degeneracy.\n                  </p>","journal":"Physical Chemistry Chemical Physics","year":2018,"id":682720,"datarank":0.3596842909197557,"base_score":2.3978952727983707,"endowment":2.3978952727983707,"self_citation_contribution":0.3596842909197557,"citation_network_contribution":0.0,"self_endowment_contribution":0.3596842909197557,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":10,"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":1783538,"name":"Moisés Domínguez","orcid":"0000-0002-8444-3065","position":1,"is_corresponding":false},{"id":1783537,"name":"Raúl Mera-Adasme","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"A computationally-derived model for the solvatochromism of <i>p</i> -phenolates with high predictive power","abstract":"We report that the positive, reverse or negative solvatochromism of p-phenolate-based dyes is highly correlated with the multireferential (MR) character of their ground-state wave function, with negative compounds presenting the highest degeneracy. CASSCF/NEVPT2 calculations show that the high MR character of the wave-function in negative dyes allows those systems to increase the dipole moment of the ground state by breaking the degeneracy as a response to the field of a polar solvent. The resulting stabilization of the ground-state with increasing solvent polarity leads to the observed negative solvatochromic behavior. A computational indicator based on our results has been successfully used for determining the direction of the solvatochromic shift of 24 dyes. Thus, our work sheds light on the physical-chemical basis for solvatochromism while providing experimental chemists with a practical tool for the design of novel negative, positive or reverse solvatochromic dyes.","is_dataset_classified":null,"base_score":2.3978952727983707,"endowment":2.3978952727983707,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"29938260","pmcid":null,"openalex_id":"https://openalex.org/W2808403817","authors":[],"funders":[{"funder_name":"Fondo Nacional de Desarrollo Científico y Tecnológico","grant_id":"11140497","title":null},{"funder_name":"Comisión Nacional de Investigación Científica y Tecnológica","grant_id":"USACH-79150043","title":null},{"funder_name":"Fondo Nacional de Desarrollo Científico y Tecnológico","grant_id":"11160032","title":null}],"total_grants":3,"fwci":0.5735,"citation_percentile":0.75166597,"influential_citations":0,"citation_trend":[{"year":2019,"count":2},{"year":2022,"count":2},{"year":2023,"count":1},{"year":2024,"count":2},{"year":2025,"count":2},{"year":2026,"count":1}],"oa_status":"closed","license":null,"oa_locations":[{"url":"https://doi.org/10.1039/c8cp02424c","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/29938260","host_type":"repository"}],"fields_of_study":["Photochemistry and Electron Transfer Studies","Spectroscopy and Quantum Chemical Studies","Free Radicals and Antioxidants"],"mesh_terms":[],"keywords":["Solvatochromism","Dipole","Degeneracy (biology)","Ground state","Polar","Solvent","Chemistry","Polarity (international relations)","Chemical physics","Photochemistry","Computational chemistry","Atomic physics","Physics","Organic chemistry","Quantum mechanics"],"sdg_mappings":[],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-17T21:12:06.517373Z","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":[]}