Article ID Journal Published Year Pages File Type
8161883 Physica B: Condensed Matter 2016 24 Pages PDF
Abstract
The natural bond orbital (NBO) calculations were performed to study the atomic charge distribution of the investigated compound. The calculated results showed that dipole moment of the investigated compound was 4.68 Debye and HOMO-LUMO energy gap was 2.14 eV. The lowering of frontier orbital gap appears to be the cause of its enhanced charge transfer interaction.
Keywords
Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
Preview
Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study
Authors
, , , ,