Novel enaminone derived from thieno [2,3-b] thiene: Synthesis, x-ray crystal structure, HOMO, LUMO, NBO analyses and biological activity

Novel enaminone derived from thieno [2,3-b] thiene: Synthesis, x-ray crystal structure, HOMO, LUMO, NBO analyses and biological activity

BACKGROUND Due to their structural and therapeutic diversity, thienothiophene derivatives have attracted much synthetic interest because of their reactivity and biological activity. The thieno [2,3-b] thiophene moiety has been used in the design of a novel pharmaceutical therapies. Additionally, its enaminones derivatives are versatile synthons and have a lot of synthetic applications such as N...

Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

quantum mechanical study of the structure, nbo and homo–lumo analysis of molecule oxaliplatinium

Conformational stability, vibrational spectral studies, HOMO-LUMO and NBO analyses of 2-bromo-1-Indanol based on quantum chemical calculations

Indanol is most stable molecule it’s stabilized by internal hydrogen bonding, which exists between the hydroxyl hydrogen and the π–cloud of the benzene ring. A comprehensive ab initio calculation using the DFT/ 6-31+G (d) level theory showed that 2-bromo1-Indanol can exist in eight possible conformations, which can interchange through the OH group on the five-membered ring. Density functional t...