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Title

Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives

AuthorsSánchez-Sánchez, Goar; Trujillo, Cristina; Alkorta, Ibon ; Elguero, José
Issue Date2017
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 121: 8995- 9003 (2017)
AbstractForty-two peri-substituted naphthalene derivatives presenting chalcogen weak interactions were studied. They correspond to O···Y interactions, Y being O, S, and Se. While the O atom bears H or CH substituents (OH and OCH groups), the Y atom is substituted by H, F, and CN to explore the effect of these electron-donating and electron-withdrawing substituents on the chalcogen bond strength. The effect of F and CH substituents on positions ortho/para (2,4,5,7 of the naphthalene ring) was also studied. Optimizations were performed at the MP2/aug-cc-pVDZ, and binding energies were performed at the MP2/aug-cc-pVDZ followed by an MP2/CBS estimation. The main properties studied were geometries, energies (E, E, and E), the molecular electrostatic potential, electron density shifts, natural bond order E(2) energies, and the relationship between these properties.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpca.7b09678
URIhttp://hdl.handle.net/10261/162040
Identifiersdoi: 10.1021/acs.jpca.7b09678
issn: 1089-5639
e-issn: 1520-5215
Appears in Collections:(IQM) Artículos
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