Open AccessMolecular structure, frontier molecular orbitals, NBO, MESP and thermodynamic properties of 5,12-dibromo perylene with DFT calculation methods
Author(s) -
Murat Akman,
Ahmet Çağrı Ata,
Ümit Yıldıko,
İsmail Çakmak
Publication year - 2020
Publication title -
international journal of chemistry and technology
Language(s) - English
Resource type - Journals
ISSN - 2602-277X
DOI - 10.32571/ijct.695754
Subject(s) - natural bond orbital , perylene , density functional theory , homo/lumo , molecular orbital , hyperpolarizability , molecule , computational chemistry , carbon 13 nmr , atomic orbital , chemistry , basis set , dipole , materials science , organic chemistry , electron , physics , quantum mechanics , polarizability