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

• Type: Article in International Scientific Journal
• Date: 2013

Authors

Vera L S Freitas (Author) FCUP; Jose R B Gomes (Author) Other; Maria D M C R Ribeiro da Silva (Author) FCUP

Journal

Title: Structural Chemistry

Vol. 24

Pages: 661-670

ISSN: 1040-0400

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 19 Citations

Scopus - 19 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-005-2A3

DOI: 10.1007/s11224-012-0117-9

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10