A DFT/TD-DFT study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5’–triphosphate Molecule

Abstract

Highlights• ATP molecule has been investigated as theoretical in gas phase and aqueous solution.• The first ten excited states of ATP molecule have been calculated using DFT and TD-DFT.• HOMO, LUMO, HOMO-LUMO energy gap have been calculated in details.• Chemical hardness, electronic chemical potential, electronegativity, electrophilicity investigated.

Dimeric aza-BODIPY and Dichloro-aza-BODIPY: A DFT Study

“…Another important molecular property is the dipole moment, which helps in differentiating between polar and non-polar compounds. The larger the dipole moment, the greater the polarity of a molecule [53,54]. The dipole moments of dimeric aza-BODIPY and dimeric dichloro-aza-BODIPY molecules were predicted to be 1.778 and 4.927 Debyes, respectively, with the almost opposite direction of dipole moment vectors provided in Figure 4.…”