DFT Studies and Molecular Dynamics of the Molecular and Electronic Structure of Cu (II) and Zn (II) Complexes with the Symmetric Ligand (Z)-2-((3,5-dimethyl-2H-pyrrol-2-yl) methylene)-3,5-dimethyl-2H-pyrrole

The binding patterns of the metal cations Cu 2+ and Zn 2+ with the symmetric ligands (Z)-2-((3,5-dimethyl-2H-pyrrol-2-yl) methylene)-3,5-dimethyl-2H-pyrrole (L1) and (Z)-2-(1-(3,5-dimethyl-2H-pyrrol-2-yl)ethylidene)-3,5-dimethyl-2H-pyrrole (L2), have been investigated at B3LYP and MM2 level of theories in the gas phase and a solution respectively. Natural bond orbital (NBO) analysis has been applied to explore the character of metal-ligand coordination. The stability of the most favorable binding motifs of the metal ions has also been investigated by the molecular dynamics (MD) simulation. Finally, the inhibition activity of the complexes (L1Cu2+), (L2Cu2+), (L1Zn2+), and (L2Zn2+) against the DNA dependent protein kinase also have been investigated by molecular docking studies.

Ultrafast molecular dynamics in ionized 1- and 2-propanol: From simple fragmentation to complex isomerization and roaming mechanisms

Upon photoexcitation, molecules can undergo numerous complex processes, such as isomerization and roaming, leading to changes in the molecular and electronic structure. Here, we report on the time-resolved ultrafast nuclear...

DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine

Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.