Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

Abstract

Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase. The molecular geometrical parameters, bond length, bond angle and vibrational wave numbers, harmonic vibrational frequency were investigated using the density functional theory B3LYP method with the 6-311++G(d,p) basis set. The stability of the molecule has been investigated using the natural bond orbital (NBO) analysis. The electronic properties such as HOMO-LUMO energies were determined by the time-dependent DFT approach. The thermodynamical properties and the first order hyperpolarizability and molecular electrostatic potential (MEP) of the title compound were also studied. The electron density-based local reactivity descriptors such as the Fukui functions were calculated to explain the chemical selectivity or reactivity site in the molecule. The molecule orbital contributions were investigated using the total density of states (TDOS), the sum of 𝛼 and 𝛽 electron density of states (𝛼𝛽DOS). The molecular docking (ligand-protein) simulations have been performed using the SWISSDOCK server. The full fitness (FF) score and hydrogen bonding interaction and binding affinity values revealed that title compound can act as potential inhibitor against HIV-1 protease.

Efficient electrocatalytic H2 evolution mediated by 2D Janus MoSSe transition metal dichalcogenide

“…The donor acceptor interactions in NBO calculations are known from the second order Fock-matrix. 75 The chemical stability and reactivity of molecules can be understood from the HOMO and LUMO energies with the wavefunctions. The structural stability of a molecule is known from the energy difference between the HOMO and LUMO energies.…”

Nanostructured Pt-doped 2D MoSe2: an efficient bifunctional electrocatalyst for both hydrogen evolution and oxygen reduction reactions

“…A second order Fock-matrix has been used for the evaluation of donor acceptor interaction. 66 On the basis of the HOMO and LUMO energies with the wave functions, reactivity and molecular stability can be understood easily. The energy differences of the HOMO and LUMO study give the stability of the molecules.…”

Improved Charge Transfer for NO2 Gas Sensors by Using 0D SnS Quantum Dot/2D WSe2 Heterostructures

“…The computational model has been designed using the Gaussian 16 software package using the unit cell of WSe 2 /SnS, in which the molecule has been designed by using Gauss View 6.1 and calculated by using Gaussian 16. All the calculations have been done by using density functional theory (DFT) using the LANL2DZ basis set. The DOS spectra were drawn by using Gaussian 03 software …”