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What is Quantum Chemical Analysis of Acidities about?

Quantum chemical calculations were carried out to understand the differing acidities of compounds 1 and 3. The deprotonation energy was calculated to be 1573 kJ/mol for 1 and 1452 kJ/mol for 3, explaining their acidity difference. Population analyses showed greater delocalization of an additional electron in the bicyclic anion of 3 compared to the anion of 1. Structural data from X-ray crystallography was interpreted as resulting from intermolecular interactions rather than molecular geometry based on compa

Author

Cao Thị Vân Giang

Language

EN