A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives
authors Freitas, VLS; Gomes, JRB; da Silva, MDMCR
nationality International
journal STRUCTURAL CHEMISTRY
author keywords Electrostatic potential energy map; Electronic properties; HOMO; LUMO; Enthalpy of formation
keywords XANTHONE DERIVATIVES; DENSITY
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.
publisher SPRINGER/PLENUM PUBLISHERS
issn 1040-0400
year published 2013
volume 24
issue 2
beginning page 661
ending page 670
digital object identifier (doi) 10.1007/s11224-012-0117-9
web of science category Chemistry, Multidisciplinary; Chemistry, Physical; Crystallography
subject category Chemistry; Crystallography
unique article identifier WOS:000316401700030
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journal impact factor 2.019
5 year journal impact factor 1.526
category normalized journal impact factor percentile 44.608
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