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Structural Investigation and Hirshfeld Surface Analysis of 2-6-Dimethoxy-4-((2-Nitrophenylimin)Methyl) Phenol

¹Department of Mathematics and Science, Kırıkkale University, Turkey.

Current Organic Synthesis

|April 22, 2025

Abstract

Introduction:

The reaction between 4-hydroxy-3,5-dimethoxyenzaldehyde and 2-nitroaniline has been discovered, and the final product has been identified such as 2-6-dimethoxy- 4-((2-nitrophenylimin)methyl)phenol (C1).

Materials And Methods:

X-ray diffraction examination per-formed on a single crystal provided conclusive evidence regarding the structure. Crystallography reveals that the two molecules A and B that were enclosed within the asymmetric unit are struc-turally distinct from one another. C-H·O, N-H·O, and O-H·O bonding is primarily respon-sible for the crystal packing stability. HO and off-set stacking interactions also contribute to the crystal packing's overall stability.

Results:

To do further research into the intermolecular interactions, the Hirshfeld surface analysis technique is utilized. It is possible to determine the partiality of the interatomic contacts to create crystal packing interactions by computing the improvement ratio for those contacts. In addition, computational research is carried out with the B3LYP/6-31G(d,p) model to determine the amount of energy that is required for molecular pairs to interact.

Conclusion:

The study concluded the roles those different kinds of interaction energy play in maintaining the stability of the molecular pair.

Keywords:

DFT Synthesis computational hirshfeld surface analysis single crystal supramolecular chemistry.

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