Optimization, Spectroscopic(FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives

In the given research,the molecular structures of two new compounds,4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-amine(PM-1)and N-(4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-yl)-4,6-dichloro 1,3,5-1,3,5-triazin-2-amine(PM-2),have been studied with the use of density functional theory(DFT/B3LYP/MidiX)in dimethylformamide(DMF)for the first time.The electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory(TD-DFT)method.The computed absorption spectral data of the title compounds are in good agreement with the experimental data,thus allowing an assignment of the UV/Vis spectra.The equilibrium geometry,the HOMO and LUMO molecular orbitals,excitation energies,oscillator strengths and Natural Bond Orbital(NBO)analysis for the molecules have also been calculated and presented.FT-IR spectra of the title molecules are recorded and discussed.The electron location function(ELF),localized orbital locator(LOL)and quantum theory of atoms in molecules(QTAIM)analyses were also carried out.On the basis of polyvinyl alcohol(PVA)and synthesized molecules,polarizer for UV/Vis region of the spectrum has been developed.

Theoretical Study of Interaction between Apalutamide Anticancer Drug and Thymine by DFT Method

The main purpose of this study is a better comprehension of the non-bonded interaction between an anticancer drug apalutamide and deoxyribonucleic acid(DNA).In the prese nt work,the in teraction between an ticancer drug apalutamide and one of the DNA bases called 2,-deoxythymidine 5,-monophosphate(thymine)by Density Functional Theory(DFT)calculations in the solvent water has been investigated for the first time.The non-bonded interaction effects of the molecule apalutamide with thymine on the electronic properties,chemical shift tensors and natural charges have been also detected.The natural bond orbital(NBO)analysis was performed for determining the role of electron donor and acceptor of the molecules apalutamide and thymine at the complex thymine/apalutamide.Both Electron location function(ELF),localized orbital locator(LOL)and quantum theory of atoms in molecules(QTAIM)analysis were carried out in order to determine the chemical bond nature in the investigated compounds.The values of ELF and LOL parameters for the selected bonds are small,which confirms the non-covalent character of these bonds in nature.The electronic spectra of the apalutamide drug,thymine and complex thymine/apalutamide in solvent water were calculated by Time Dependent Density Functional Theory(TD-DFT)for the investigation of interaction effect;Non-bonded interaction between the compound apalutamide and thymine has changed the value of λmax.