2024, Vol. 5, Issue 2, Part A

This study investigates the impact of substituting hydrogen with fluorine on the conformational stability and intermolecular interactions of complex organic compounds. Through advanced computational methods, we examined various molecular structures to understand how fluorine substitution influences their stability. Our findings reveal that fluorine can significantly alter the relative stability of conformers in some cases, while in others, its effect is minimal. Key insights include the prominent role of electronic repulsion, the shift from hydrogen bond acceptor to donor dynamics upon fluorine substitution, the generally minor but contextually significant effects of hyperconjugation, and the exceptional hydrogen bond acceptor capability of fluorine in the presence of a donor.

These results provide crucial guidance for the design of fluorinated compounds, which are essential in the pharmaceutical and chemical industries. Enhanced predictive accuracy regarding fluorine substitution effects can lead to more efficient and effective synthetic processes. Overall, this study underscores the importance of theoretical analysis and computational chemistry in advancing our understanding of chemical behavior, facilitating the innovation of compounds with desirable properties for various industrial applications. The tables supporting our findings are available in the supplementary file.