Aromatic Character and Relative Stability of Pyrazoloporphyrin Tautomers and Related Protonated Species: Insights into How Pyrazole Changes the Properties of Carbaporphyrinoid Systems
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28062854
Abstract: Pyrazoloporphyrins (PzPs), which are porphyrin analogues incorporating a pyrazole subunit, are examples of carbaporphyrin-type structures with a carbon atom within the macrocyclic cavity. DFT calculations were used to assess a series of 17 PzP tautomers,… read more here.
Keywords: relative stability; pyrazoloporphyrin tautomers; aromatic character; stability pyrazoloporphyrin ... See more keywords
In-Depth Theoretical Investigations of Borazine’s Aromaticity: Tailoring Electron Delocalization through Substituent Effects
Sign Up to like & getrecommendations! Published in 2024 at "Molecules"
DOI: 10.3390/molecules29204902
Abstract: The current study investigates the influence of several R substituents (e.g., Me, SiH3, F, Cl, Br, OH, NH2, etc.) on the aromaticity of borazine, also known as the “inorganic benzene”. By performing hybrid DFT methods,… read more here.
Keywords: borazine; aromatic character; electron delocalization; aromaticity ... See more keywords