The behavior of low-symmetry penta(chloro)cyclotriphosphazene-substituted monophthalocyanines in the oriented external electric fields

Abstract

Electric field-mediated chemistry provides fertile ground for interdisciplinary research, where theoretical ideas and experimental data converge to unravel the complexities of molecular behavior under the influence of electric fields, offering unprecedented opportunities for scientific research and technological innovation. Thus, this work is devoted to the study underscoring the importance of oriented external electric fields (OEEFs) in modulating the structural and electronic properties of low-symmetry monophthalocyanines, which is crucial for enhancing their reactivity and nonlinear optical response. The highlight of this article is that the OEEFs lead to molecular conductivity due to reduced energy gap and electron density shifting towards the phosphazene ring. Additionally, there is a tendency for the elimination of chlorine atoms in the trans- position relative to the phthalocyanine macrocycle. Also, the use of the previously created CORRELATO algorithm has allowed the demonstration of the relationship between structural changes and microscopic parameters responsible for the appearance of NLO properties of final dye materials.