{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,5,13]],"date-time":"2025-05-13T15:17:34Z","timestamp":1747149454510,"version":"3.40.5"},"reference-count":65,"publisher":"Wiley","issue":"17","license":[{"start":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T00:00:00Z","timestamp":1680825600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2023,6,30]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The diagonal components and the trace of two tensors which account for chiroptical response of the leucoindigo molecule  that is, static anapole magnetizability, and dynamic electric dipole\u2010magnetic dipole polarisability depending on the frequency of impinging light, are a function of the  dihedral angle of torsion about the central C\uf8ffC bond, assumed to lie in the  direction of the coordinate system. They vanish for symmetry reasons at  and , corresponding respectively to  and  point group symmetries, that is, <jats:italic>cis<\/jats:italic> and <jats:italic>trans<\/jats:italic> conformers characterized by the presence of molecular symmetry planes. Nonetheless, diagonal components and average value of static anapole polarizability and optical rotation tensors vanish at , where leucondigo is unquestionably chiral from the geometrical viewpoint. Vanishing values of the average chiroptical properties have been observed also in the proximity of other  angles. Attempts have been made to explain the occurrence of accidental zeros of chiroptical properties in terms of transition frequencies and scalar products appearing in the numerator of their quantum mechanical definitions. Within the electric dipole approximation, the presence of anomalous vanishing values of tensor components of anapole magnetizability and electric\u2010magnetic dipole polarizability is ascribed to physical achirality, arising from the lack of either toroidal or spiral electron flow along the ,  and  directions.<\/jats:p>","DOI":"10.1002\/jcc.27109","type":"journal-article","created":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T08:22:05Z","timestamp":1680855725000},"page":"1578-1586","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["On the axial chirality of leucoindigo"],"prefix":"10.1002","volume":"44","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5830-706X","authenticated-orcid":false,"given":"G. I.","family":"Pagola","sequence":"first","affiliation":[{"name":"Departamento de Fisica, Facultad de Ciencias Exactas y Naturales and IFIBA CONICET, Universidad de Buenos Aires, Ciudad Universitaria  Pab. I, (1428) Buenos Aires Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9773-5542","authenticated-orcid":false,"given":"P. F.","family":"Provasi","sequence":"additional","affiliation":[{"name":"Department of Physics University of Northeast, IMIT \u2013 CONICET  Av. Libertad 5500 Corrientes W3404AAS Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4001-8451","authenticated-orcid":false,"given":"M. B.","family":"Ferraro","sequence":"additional","affiliation":[{"name":"Departamento de Fisica, Facultad de Ciencias Exactas y Naturales and IFIBA CONICET, Universidad de Buenos Aires, Ciudad Universitaria  Pab. 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