title: Esters of 1-coumarinylbenzylphosphonic acid-IR-spectroscopic and theoretical elucidation.
abstract: The IR-spectroscopic properties of three esters of 1-coumarinylbenzylphosphonic acid are elucidated both in solution and in solid-state. Linear-polarized IR-spectroscopy of oriented colloid suspensions in nematic host is used for experimental IR-characteristic band assignment in solid-state. Theoretical quantum chemical DFT calculations at B3LYP level of theory and 6-31++G** basis set are carried. Theoretical electronic structure and vibrational properties of compounds studied are discussed.
authors.affiliation: University of Sofia St. Kl. Ohridsky, Department of Organic Chemistry, Sofia 1164, Bulgaria. rnikolova@chem.uni-sofia.bg
authors.forename: Rositca D
authors.initials: RD
authors.lastname: Nikolova
authors.forename: Sonya
authors.initials: S
authors.lastname: Zareva
authors.forename: Eleonora
authors.initials: E
authors.lastname: Ilieva
authors.forename: Tsonko
authors.initials: T
authors.lastname: Kolev
authors.forename: Bojidarka
authors.initials: B
authors.lastname: Koleva
mesh_terms: D003374:Coumarins / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D063065:Organophosphonates / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods
chemical_list: D003374:Coumarins; D063065:Organophosphonates