Effect of external electric field on hexadiene homolog C₆H₆(SiF₂)₃

Abstract

C6H6(SiF2)3 has a very unique spatial geometry shape, electronic structure, and hetero‐chain structure. The addition of external electric field makes C6H6(SiF2)3 become a strong candidate for the research and development of new functional materials. Based on quantum chemical calculation, we studied the influence of external electric field on C6H6(SiF2)3 and came to the conclusion that the addition of external electric field makes the molecular structure of C6H6(SiF2)3 occur obvious deformation. The essence of structural deformation is energy change and atomic force. But if the external electric field is removed, C6H6(SiF2)3 will return to its original configuration; that is, C6H6(SiF2)3 has obvious elastic characteristics. The existence of strong external electric field will lead to the charge polarization distribution of C6H6(SiF2)3. With the increase of external electric field intensity, C6H6(SiF2)3 shows color in the visible light range, and it can be controlled to show different color by changing the intensity of external electric field. In addition, applying external electric field to C6H6(SiF2)3 in invisible solvent benzene can save more electricity than that without solvent, and the absorption band in the visible light range is more significant. Therefore, invisible solvent can be added to enhance its color display under different external electric field intensity.

Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study

“…The impact of external fields has attracted considerable research interest in the recent literature. 1–17 It is commonly believed that they can influence the structure, 18–21 reactivity, 22–25 and other electronic properties of a molecular system. 26–29 Earlier, we studied the behavior of chiral molecules in external fields and obtained similar results.…”