title: Electronic absorption spectra of amino substituted anthraquinones and their interpretation using the ZINDO/S and AM1 methods.
abstract: Electronic absorption spectra of 1,2-diamino-9,10-anthraquinone (12DAAQ), 1,4-diamino-9,10-anthraquinone (14DAAQ), 1,5-diamino-9,10-anthraquinone (15DAAQ), and 2,6-diamino-9,10-anthraquinone (26DAAQ) are investigated. Molecular geometries of the amino anthraquinones in the ground state are optimized using the semiempirical ZINDO/1 and AM1 methods without imposing any symmetry constraints. The ground state geometries of all the molecular systems are found to be planar. For interpretation of the spectra, ZINDO/S-CI and AM1-CI calculations employing singly excited configuration using the completely optimized geometry are carried out. Such calculations on the electronic spectra of amino anthraquinones are carried out for the first time. On the basis of these calculations, the assignment of the spectra are successfully made.
authors.affiliation: Molecular and Laser Spectroscopy Laboratory, Department of Physics, Jamia Millia Islamia, Central University, Jamia Nagar, 110025, New Delhi, India.
authors.forename: Mohd Shahid
authors.initials: MS
authors.lastname: Khan
authors.forename: Zahid H
authors.initials: ZH
authors.lastname: Khan
mesh_terms: D000880:Anthraquinones / Q000737:chemistry*; D004583:Electrons; D015394:Molecular Structure; D013053:Spectrophotometry / Q000379:methods* / Q000706:statistics & numerical data; D013056:Spectrophotometry, Ultraviolet / Q000379:methods* / Q000706:statistics & numerical data
chemical_list: D000880:Anthraquinones