Abstract
The quantum chemical calculations of 2,4,6,8-tetramethyl-2,3,6,7-tetrahydro-s-indacene-1,5-dione molecule were carried out with DFT calculations using DFTB3LYP/6–311++G(d,p) basis set by Gaussian 09 W code. The molecular structure, frontier molecular orbitals (HOMO, LUMO), and thermal properties were explained in this article. From the molecular structural result, we found that the titled molecule more active at O-13 and O-14 oxygen atom. From the frontier molecular orbital study, the HOMO molecular orbital energy is found to be −6.6496 eV and the LUMO molecular orbital energy is found to be −2.2599 eV. The electro negativity and electro positivity and electron density of the titled molecule was calculated from the molecular electrostatic potential maps. The stability, chemical hardness, global softness, and elecrtrophilicity index were also estimated.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
