THEORETICAL VIEW ON STRUCTURE, CHEMICAL REACTIVITY, AROMATICITY AND 14N NQR PARAMETERS OF IRIDAPYRIDINE ISOMERS
R. Ghiasi, E. Amini
Islamic Azad University, Qiam Dasht, Tehran, Iran
Keywords: iridapyridine, frontier orbital analysis, natural bond orbital (NBO) analysis, N NQR parameters
, nucleus independent chemical shift (NICS)
Abstract
Using quantum chemical calculations, we report structures, energetics, natural bond analysis, aromaticity and 14N NQR parameters of the irdidapyridine isomers. The mpw1pw91, PBEPBE and PBE1PBE calculations indicate the most stability for meta-isomer. Global electrophilicity index shows that iridapyridines are stronger electrophile rather than pyridine. Local reactivity descriptors as Fukui functions, local softnesses and electrophilicity indices analyses are performed to find out the reactive sites within molecules. Nucleus-independent chemical shift (NICS) has been evaluated to understand the aromaticity. Also, changes in 14N NQR parameters of the molecules are studied.
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