ArticleMolecules (Basel, Switzerland)2023
On Integral INICS Aromaticity of Pyridodiazepine Constitutional Isomers and Tautomers.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 4 citations in OpenAlex.
- Recent advances in synthesis and medicinal chemistry of pyrrolodiazepines.Frontiers in chemistry · 2026Review
- On Diphenalenes Comprising Seven Hexagonal Rings.ACS omega · 2025Article
- Aromaticity of substituted 8-hydroxyquinolines in their free or bidentate states in tricarbonyl rhenium(i) complexes.RSC advances · 2025Article
- The Form of the HOMA Geometric Aromaticity Index Is Universal and Allows the Design of Electronic and Magnetic Descriptors.The Journal of organic chemistry · 2025Article
- HOMA Index Establishes Similarity to a Reference Molecule.Journal of chemical information and modeling · 2023Article
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3 authors at 2 institutions in 1 country.
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Abstract
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). In the pyrido[1,n]diazepine group (n = 2-5), the [1,5] isomers are higher in energy by ca. 4.5 kcal/mol and the [1,4] ones by ca. 7 kcal/mol, and the pyrido[1,2]diazepines are the least stable (ca. 20 kcal/mol). All the most stable pyrido[1,n]diazepines have N-atoms near the ring's junction bond but on opposite sites. The most stable [2,n]-forms are also those with the pyridine ring N6-atom near the junction bond. Surprisingly, for the [1,2]-, [1,3]-, and [1,4]-isomer condensation types of pyridine and diazepine rings, the same N9 > N7 > N6 > N8 stability pattern obeys. The stability remains similar in a water medium simulated with the Polarizable Continuum Model of the solvent and is conserved when calculated using the CAM-B3LYP or BHandHlyp functionals. The ring's aromaticity in the pyridine[m,n]diazepines was established based on the integral INICS index resulting from the NICSzz-scan curves' integration. The integral INICS index is physically justified through its relation to the ringcurrent as demonstrated by Berger, R.J.F., et al. Phys. Chem. Chem. Phys. 2022, 24, 624. The six-membered pyrido rings have negative INICS
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