A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives


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.




Chemistry; Crystallography


Freitas, VLS; Gomes, JRB; da Silva, MDMCR

nossos autores


This work was mainly supported by Fundacao para a Ciencia e a Tecnologia (FCT), Lisbon, Portugal, and European Social Fund through strategic projects PEst-C/QUI/UI0081/2011 and PEst-C/CTM/LA0011/2011 awarded to CIQUP and CICECO, respectively. VLSF thanks FCT for Ph. D. research grant SFRH/BD/41672/2007 and for the post-doctoral grant SFRH/BPD/78552/2011. JRBG holds a Ciencia 2007 position of the Portuguese Ministry of Science.

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