Molecular modeling of phenothiazine derivatives: self-assembling properties

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Understanding noncovalent interactions is crucial for designing molecular systems.
• Phenothiazine derivatives and alkane chains are important building blocks in various applications.
• Accurate theoretical methods are needed to predict molecular behavior.

Purpose of the Study:

• To theoretically investigate noncovalent intermolecular interactions between phenothiazine derivatives and alkane chains.
• To compare the efficiency of various quantum chemistry methods for studying these interactions.
• To determine the optimal configuration and self-assembly properties of complex molecular systems.

Main Methods:

• Utilized second-order Møller-Plesset perturbation (MP2), coupled cluster (CC), and density functional (DFT) theories.
• Employed density-fitting and local approximations for MP2 and CC methods.
• Applied M06, M06-2x, and BLYP-D functionals for DFT, with cc-pVNZ basis sets.

Main Results:

• Conformational stability of molecular systems is governed by dispersion-type electron correlation effects.
• Compared results with benchmark DF-SCSN-LMP2 theory and evaluated semiempirical methods (PM6-D2, MM3).
• Investigated larger phenothiazine derivative oligomers and determined optimal configurations for self-assembly.

Conclusions:

• Dispersion effects are key to the conformational stability of phenothiazine-alkane systems.
• Advanced quantum chemical methods provide reliable insights into noncovalent interactions.
• The study provides a foundation for designing self-assembling molecular materials.