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Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N(2)) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes

[Image: see text] Energies of linear, halogen-bonded complexes in the isoelectronic series YX···ClF (YX = FB, OC, or N(2)) are calculated at several levels of theory as a function of the intermolecular distance r(X···Cl) to yield radial potential energy functions. When YX = OC, a secondary minimum i...

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Detalles Bibliográficos
Autores principales:	Hill, J. Grant, Legon, Anthony C.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097511/ https://www.ncbi.nlm.nih.gov/pubmed/35426668 http://dx.doi.org/10.1021/acs.jpca.2c01205

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