Structural and energy properties study using the AM1 calculations of aza-azulenes in their ground state

Autor:	B. Benali, A. Boucetta, G. Nouchi, A. Kadiri, C. Cazeau-Dubroca, K. Elblidi, M. Pesquer
Rok vydání:	1995
Předmět:	Ab initio Experimental data Thermodynamics Azulene Condensed Matter Physics Energy minimization Biochemistry CNDO/2 chemistry.chemical_compound chemistry Computational chemistry Molecule Physical and Theoretical Chemistry Ground state Energy (signal processing)
Zdroj:	Journal of Molecular Structure: THEOCHEM. 343:57-62
ISSN:	0166-1280
DOI:	10.1016/0166-1280(95)90525-1
Popis:	AM1 calculations with complete optimization have been carried out on the azulene molecule and its derivatives such as 1-aza-azulene and 1,3-diaza-azulene. We show that AM1 is an appropriate method for predicting the structure and energy properties of azulene. Experimental values are found with good accuracy and computer results are analogous to those obtained by sophisticated methods such as the ab initio method (6-31G ∗ ). We describe a complete theoretical study of the structural and energy properties of 1-aza-azulene and 1,3-diaza-azulene in their ground states using the same method with full geometry optimization. From the theoretical finding, the most stable conformations are proposed. Otherwise, these geometrical conformations are preserved in order to determine some spectroscopic values of these compounds using the CNDO/M method. Our results are in qualitative agreement with the experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::529a6f5b91c2cce851e97b51a9f12790 https://doi.org/10.1016/0166-1280(95)90525-1 Zobrazit plný text záznamu Full Text from ScienceDirect