title: Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute.
abstract: In the framework of density functional theory the equilibrium geometry of the ground electronic state of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid was found using B3LYP functional and 6-31G(d,p) basis set. Electronic absorption spectrum of this molecule in ethanol solution was measured in the range of 300-600nm and interpreted using the PCM/TDDFT method (with the B3LYP, CAMB3LYP, M06-2X functionals) with 6-31G(d,p) and 6-31++G(d,p) basis sets. The observed and calculated line positions and intensities are well agreed.
authors.affiliation: Tomsk State University, 36 Lenin Avenue, 634050, Tomsk, Russian Federation. valievrashid@mail.ru
authors.forename: R R
authors.initials: RR
authors.lastname: Valiev
authors.forename: E G
authors.initials: EG
authors.lastname: Ermolina
authors.forename: Yu N
authors.initials: YN
authors.lastname: Kalugina
authors.forename: R T
authors.initials: RT
authors.lastname: Kuznetsova
authors.forename: V N
authors.initials: VN
authors.lastname: Cherepanov
mesh_terms: D004492:Edetic Acid / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet
chemical_list: D011166:Porphyrins; C409084:tetraphenylporphyrin; D004492:Edetic Acid