Study of Physical and Electrical Properties of Sandwich Compound as Drug Delivery to Transport Chlorpheniramine Medication Using Density Functional Theory

Abstract

Sandwich compounds have widespread applications in fields such as medicine, molecular electronics, and pharmacology. This study is an attempt to design drug delivery by using a di-benzene chromium sandwich compound Cr(η6-C6H6)2 to transport chlorpheniramine medication (C16H19ClN2). Some of the electronic and spectrum properties of the sandwich compounds and chlorpheniramine medication using density functional theory (DFT) and the B3LYP/6-31G (d,p) basis set were investigated. The sandwich compound, chlorpheniramine, and the sandwich compound bonded with chlorpheniramine were evaluated by studying the geometry optimization and calculating the HOMO and LUMO, bond length, energy gap, UV-VIS, IR spectrum, and force constant for the three compounds. These calculations highlight several features of the new compound, including strength and higher stability. In the investigation, it was observed that the UV-VIS and IR spectra for the new compound exhibits shifts towards longer wavelengths absorptions. The energy gap values for the three compounds were determined to be 2.1768 eV, 4.813 eV, and 3.0557 eV, respectively, while the force constant values were measured as 3 mDyne/Å, 2.7 mDyne/Å, and 4 mDyne/Å.