English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/162040
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


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
Identifiersdoi: 10.1021/acs.jpca.7b09678
issn: 1089-5639
e-issn: 1520-5215
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.