Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules

dc.creatorPagola, Gabriel Ignacio
dc.creatorFerraro, Marta Beatriz
dc.creatorProvasi, Patricio Federico
dc.creatorPelloni, Stefano
dc.creatorLazzeretti, Paolo
dc.date2021-07
dc.date.accessioned2023-08-31T00:22:13Z
dc.date.available2023-08-31T00:22:13Z
dc.identifierhttp://hdl.handle.net/11336/181858
dc.identifierPagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Provasi, Patricio Federico; Pelloni, Stefano; Lazzeretti, Paolo; Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules; John Wiley & Sons; Journal of Computational Chemistry; 42; 25; 7-2021; 1772-1782
dc.identifier0192-8651
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8543359
dc.descriptionThe diagonal components and the trace of tensors which account for chiroptical response of the hydrazine molecule N2H4, that is, static anapole magnetizability and frequency-dependent electric dipole-magnetic dipole polarisability, are a function of the (Formula presented.) H─N─N─H dihedral angle. They vanish for symmetry reasons at ϕ = 0° and ϕ = 180°, corresponding respectively to C2v and C2h point group symmetries, that is, cis and trans conformers characterized by the presence of molecular symmetry planes. Nonetheless, vanishing diagonal components have been observed also in the proximity of (Formula presented.) H─N─N─H = 90°, in which the point group symmetry is C2 and hydrazine is unquestionably chiral. In the boranylborane molecule B2H4, assuming the B─B bond in the y direction, the ayy component of the anapole magnetizability tensor approximately vanishes for dihedral angles (Formula presented.) H─B─B─H corresponding to chiral rotamers which belong to D2 symmetry. Such anomalous effects have been ascribed to physical achirality of these conformers, that is, to their inability to sustain electronic current densities inducing either anapole moments, or electric and magnetic dipole moments, about the chiral axis connecting heavier atoms, as well as perpendicular directions. In other terms, the structure of certain geometrically chiral rotamers may be such that neither toroidal nor helical flow, which determine chiroptical phenomenology, can take place in the presence of perturbing fields parallel or orthogonal to the chiral axis.
dc.descriptionFil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.descriptionFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.descriptionFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.descriptionFil: Pelloni, Stefano. Istituto D'istruzione Superiore Francesco Selmi, Modena; Italia
dc.descriptionFil: Lazzeretti, Paolo. Universita di Salerno; Italia
dc.formatapplication/pdf
dc.formatapplication/pdf
dc.formatapplication/pdf
dc.languageeng
dc.publisherJohn Wiley & Sons
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/jcc.26709
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.26709
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subjectANAPOLE MOMENT
dc.subjectCHEMICAL CHIRALITY
dc.subjectGEOMETRICAL CHIRALITY
dc.subjectOPTICAL ACTIVITY
dc.subjectPHYSICAL ACHIRALITY
dc.subjecthttps://purl.org/becyt/ford/1.3
dc.subjecthttps://purl.org/becyt/ford/1
dc.titlePhysical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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