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A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives
Krishna Chaitanya Gunturu1, Carola Schulzke2
1School of Chemical Sciences, SRTM University, Vishnupuri, Nanded-431606, India. kc.gunturu@srtmun.ac.in.
Physical Chemistry Chemical Physics : PCCP
|July 19, 2021
Summary
Computational analysis of anilinosquaraine dye derivatives reveals structure-property relationships. Crystal packing and intra-stack interactions significantly influence optoelectronic properties, guiding material design for organic electronics.
Area of Science:
- Materials Science
- Computational Chemistry
- Organic Electronics
Background:
- Understanding structure-property relationships is crucial for designing organic functional materials with desired optoelectronic properties.
- Anilinosquaraine dyes are promising materials for various optoelectronic applications.
Purpose of the Study:
- To computationally investigate the structure-function relationships of anilinosquaraine dye derivatives.
- To correlate crystal packing effects with optoelectronic properties.
Main Methods:
- Computational analysis of two sets of anilinosquaraine dye derivatives.
- Investigation of geometrical parameters, reorganization energies, charge transfer integrals, drift mobilities, interaction energies, and lattice energies.
- Comprehensive Hirshfeld surface analysis.
Main Results:
- Identified orthorhombic, monoclinic, and triclinic polymorphs with distinct spectral features (J- and H-aggregates).
- Established intermolecular charge transfer as the origin of panchromaticity in certain derivatives.
- Correlated C⋯C intra-stack interactions with red-shifted absorption patterns.
- Demonstrated influence of hydrophobic interactions, π-π interactions, and hydrogen bonds on crystal packing, planarity, and π-bond delocalization.
Conclusions:
- Crystal packing significantly impacts the optoelectronic properties of anilinosquaraine dyes.
- Intra-stack and inter-stack interactions are key factors in determining material performance.
- The findings provide insights to guide experimentalists in tailoring squaraine derivative materials for specific applications.
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