Please use this identifier to cite or link to this item:
http://hdl.handle.net/10773/20406
Title: | A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives |
Author: | Freitas, Vera L. S. Gomes, Jose R. B. Ribeiro da Silva, Maria D. M. C. |
Keywords: | XANTHONE DERIVATIVES DENSITY |
Issue Date: | 2013 |
Publisher: | SPRINGER/PLENUM PUBLISHERS |
Abstract: | A computational study has been carried out for xanthene and thioxanthene homologous derivatives with keto, hydroxyl, carboxyl, and carboxamide functional groups on position 9, contributing to the understanding of their energetics and reactivity. For that it is presented and compared with the molecular structures, the electrostatic potential energy maps, and the electronic properties of all these heteropolycyclic compounds. The estimation of the standard molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, was made only for the thioxanthydrol, thioxanthene-9-carboxylic acid, and thioxanthene-9-carboxamide using the experimental values available in the literature for the homologous compounds containing oxygen. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/20406 |
DOI: | 10.1007/s11224-012-0117-9 |
ISSN: | 1040-0400 |
Publisher Version: | 10.1007/s11224-012-0117-9 |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
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A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives_10.1007s11224-012-0117-9.pdf | 890.84 kB | Adobe PDF |
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