Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation

This study aimed to design a new series of compounds consisting of a porphyrin macrocycle linked to a perylene unit via a thiophenic bridge. The structural and electronic properties of the molecules, and the effects of mono- and di-substituents R on C3 and R′ on C4 of the thiophene ring were investigated using a quantum calculation approach. The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d) data set was the optimal one, considering the accuracy attained and maintaining the computer time required within tractable limits. The results from the B3LYP/6–31G(d) approach indicated that significant changes of the torsion angle between the molecular planes of the porphyrin and perylene rings, compared to that of the unsubstituted derivatives, were found in the di-substituted systems bearing R = R′ = −OCH3 and −NH2, and in a mono-substituted system having R = −H and R′=−NH2. The symmetric di-substitution does not provide a significantly lower HOMO-LUMO energy gap (ΔEg). Noticeable decreases in ΔEg were found only with the substitution patterns of: R, R′ = −OCH3, −H; −OH, −H; −N(CH3)2, −H; −H, −NH2. UV-visible spectra of all derivatives exhibited characteristic absorption maxima of the free bases of porphyrin and perylene

Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2on MIL-127 Examined by Computer Simulations

A high selectivity of NOx over N2 (simulating air) is found in silico when studying the adsorption of the ternary mixture N2O4/NO2/N2 on the metal-organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction N2O4 ↔ 2NO2. The number of N atoms in nitrogen oxides NOx and that in N2 is used to define a selectivity of the combined adsorption and chemical recombination that can reach values of about 1000

Solvation Structure and Dynamics of Ammonium (NH4+) in Liquid Ammonnia Studied by HF/MM and B3LYP/MM Molecular Dynamics Simulations

หนึ่งอาจารย์หนึ่งผลงาน ประจำปี 255