On Integral INICS Aromaticity of Pyridodiazepine Constitutional Isomers and Tautomers

On Integral INICS Aromaticity of Pyridodiazepine Constitutional Isomers and Tautomers

The structure, energetics, and aromaticity of c.a. 100 constitutional isomers and tautomers of pyrido[m,n]diazepines (m = 1, 2; n = 2, 3, 4, 5; m ≠ n) were studied at the B3LYP/cc-pVTZ level. The pyrido[1,3]diazepines appear the most, while pyrido[2,4]diazepines are the least stable (ca. 26 kcal/mol...

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Bibliographic Details
Main Authors: Małgorzata Jarończyk, Sławomir Ostrowski, Jan Cz. Dobrowolski
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:Molecules
Subjects:
pyridodiazepine
tautomerism
aromaticity
integral NICS
electron density at RCP
Online Access:https://www.mdpi.com/1420-3049/28/15/5684

Internet

https://www.mdpi.com/1420-3049/28/15/5684

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