{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T00:37:59Z","timestamp":1789605479314,"version":"build-2803163510"},"reference-count":41,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2025,11,17]],"date-time":"2025-11-17T00:00:00Z","timestamp":1763337600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003246","name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["NGF.1582.22.036"],"award-info":[{"award-number":["NGF.1582.22.036"]}],"id":[{"id":"10.13039\/501100003246","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003246","name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["731.014.209"],"award-info":[{"award-number":["731.014.209"]}],"id":[{"id":"10.13039\/501100003246","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Angew Chem Int Ed"],"published-print":{"date-parts":[[2026,1,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Intensity enhancement in vibrational circular dichroism (VCD) arises in open\u2010shell transition metal complexes from coupling between ground\u2010state vibrational transitions and magnetic dipole\u2010allowed transitions to low\u2010lying excited states (LLESs). In this work, we apply Nafie's vibronic coupling theory to Me(II)\u2010(\u2010)\u2010sparteine\u2010 (Me\u00a0=\u00a0Zn, Co, Ni) complexes to investigate these enhancement effects. We show that the VCD intensity is extremely sensitive to the excitation energies that neither time\u2010dependent density functional theory (TDDFT) nor state\u2010averaged complete active space self\u2010consistent field (SA\u2010CASSCF) calculations can predict with sufficient accuracy. We argue that instead of using more accurate quantum chemistry methods these excitation energies can be treated as parameters and optimized against experimental spectra. With this approach, we obtain simulated VCD similarity scores above 0.4, a threshold considered reliable for absolute configuration assignment. The ability to quantitatively reproduce enhanced experimental spectra with computations opens up new research areas, offering amongst else unique possibilities for the study of the chiral structure of systems such as transition metal complexes and metalloproteins that so far have remained\u00a0intractable.<\/jats:p>","DOI":"10.1002\/anie.202517979","type":"journal-article","created":{"date-parts":[[2025,11,17]],"date-time":"2025-11-17T08:50:23Z","timestamp":1763369423000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Absolute Configuration Determination with Electronically Enhanced Vibrational Circular Dichroism"],"prefix":"10.1002","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0073-3859","authenticated-orcid":false,"given":"Mariia","family":"Sapova","sequence":"first","affiliation":[{"name":"Department of Chemistry and Pharmaceutical Sciences Faculty of Sciences Vrije Universiteit Amsterdam De Boelelaan 1108 Amsterdam 1081 HZ The Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chandan","family":"Kumar","sequence":"additional","affiliation":[{"name":"Van \u2019t Hoff Institute for Molecular Sciences University of Amsterdam Science Park 904 Amsterdam 1098 XH The Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sahar","family":"Ashtari\u2010Jafari","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Pharmaceutical Sciences Faculty of Sciences Vrije Universiteit Amsterdam De Boelelaan 1108 Amsterdam 1081 HZ The Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wybren J.","family":"Buma","sequence":"additional","affiliation":[{"name":"Van \u2019t Hoff Institute for Molecular Sciences University of Amsterdam Science Park 904 Amsterdam 1098 XH The Netherlands"},{"name":"Institute for Molecules and Materials, FELIX Laboratory Radboud University Toernooiveld 7c Nijmegen 6525 ED The Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lucas","family":"Visscher","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Pharmaceutical Sciences Faculty of Sciences Vrije Universiteit Amsterdam De Boelelaan 1108 Amsterdam 1081 HZ The Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,11,17]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00426a007"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1366\/11-06321"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.03.090"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.39"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/chir.20477"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2021.116428"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP02544K"},{"key":"e_1_2_8_8_1","series-title":"chapter 4","first-page":"95","volume-title":"Theory of Vibrational Circular Dichroism","author":"Nafie L. A.","year":"2011"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2017.08.014"},{"key":"e_1_2_8_10_1","series-title":"chapter 24","first-page":"699","volume-title":"AB Initio Methods for Vibrational Circular Dichroism and Raman Optical Activity","author":"Ruud K.","year":"2012"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100251a006"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC02866H"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2014.09.012"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CY00182J"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp42221b"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3dt51567b"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5DT03642A"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.8b01932"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP04753G"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(80)80049-2"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja016218i"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.4c04143"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/C1CC15369B"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja411405s"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.8b01932"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b03764"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.1c01503"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3624605"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/B618995D"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7OB02380D"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201407376"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0499124"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00081"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100291a009"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-006-0234-x"},{"key":"e_1_2_8_36_1","unstructured":"M.Sapova T.Teodoro L.Visscher evcd https:\/\/github.com\/LucasVisscher\/eVCD."},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2010.04.014"},{"key":"e_1_2_8_38_1","unstructured":"Y.He Enhanced VCD in Transition Metal Complexes and Metalloproteins Ph.D. thesis Syracuse University 2005."},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2370993"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.81"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC02866H"}],"container-title":["Angewandte Chemie International Edition"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/anie.202517979","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,3]],"date-time":"2026-01-03T06:33:58Z","timestamp":1767422038000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/anie.202517979"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,17]]},"references-count":41,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2026,1,2]]}},"alternative-id":["10.1002\/anie.202517979"],"URL":"https:\/\/doi.org\/10.1002\/anie.202517979","archive":["Portico"],"relation":{},"ISSN":["1433-7851","1521-3773"],"issn-type":[{"value":"1433-7851","type":"print"},{"value":"1521-3773","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,17]]},"assertion":[{"value":"2025-08-15","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-10-24","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-11-17","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e17979"}}