Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

This work uses ab-initio CBS-QB3 and density functional theory (B3LYP) to analyze the structure, stability, and aromaticity of all isosteric nitrogen-boron pyrroles. The mono-NB unit substituted group of the isosteric NB pyrrole has four isosteres, whereas the multi-NB unit substituted group has two...

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Bibliographic Details
Main Authors: Safinaz H. El-Demerdash, Shaimaa F. Gad, Ibrahim M. El-Mehasseb, Khaled E. El-Kelany
Format: Article
Language:English
Published: Elsevier 2023-10-01
Series:Heliyon
Subjects:
N-B doping
Isosteres
Aromaticity
DFT
Stability and azaboroles
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844023077502

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http://www.sciencedirect.com/science/article/pii/S2405844023077502

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