Abstract
The rotational barriers around an N-(2-F)C6H4 bond in 2-aryl-3-(2-fluorophenyl)quinazolin-4-ones considerably lowered (ca. 4 kcal mol-1 lower) in comparison with those of 2-alkyl-3-(2-fluorophenyl)quinazolin-4-ones. The transition state structure estimated by the DFT calculation indicates that the considerable decrease in the rotational barriers in 2-aryl derivatives is caused by the alleviation of the steric repulsion between an ortho-substituent of 2-fluorophenyl group and 2-aryl group.
Original language | English |
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Journal | Heterocycles |
Volume | 103 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2021 |
ASJC Scopus subject areas
- Analytical Chemistry
- Pharmacology
- Organic Chemistry