title: Binding of urea and thiourea with a barbiturate derivative: experimental and theoretical approach.
abstract: A barbiturate derivative [1,5-dihydro-5-[5-pyrimidine-2,4(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione)] (L1) possesses functionalities complementary to amide and thioamide. Hence its binding with urea and thiourea, is monitored using UV-vis and fluorescence titrations as well as isothermal titration calorimetry (ITC) study. Theoretical studies on hydrogen-bonded complexes of L1-urea and L1-thiourea in the gas phase, aqueous, and DMSO medium are carried out using density functional theory (DFT) at the B3LYP/6-31G** level. The theoretical calculations support the experimental results.
authors: Department of Chemistry and Department of Physics, Banaras Hindu University, Varanasi 221005, India.
authors: Namrata
authors: N
authors: Dixit
authors: P K
authors: PK
authors: Shukla
authors: P C
authors: PC
authors: Mishra
authors: Lallan
authors: L
authors: Mishra
authors: Herbert W
authors: HW
authors: Roesky
mesh_terms: D001578:Benzopyrans / Q000737:chemistry*; D001665:Binding Sites; D002151:Calorimetry; D003198:Computer Simulation; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D006860:Hydrogen Bonding; D008163:Luminescent Measurements; D008956:Models, Chemical; D011744:Pyrimidinones / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D014508:Urea / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: C547415:(1,5-dihydro-5-(5-pyrimidine-2,4(1H,3H)-dionyl)-2H-chromeno(2,3-d)pyrimidine-2,4(3H)-dione); D001578:Benzopyrans; D011744:Pyrimidinones; D014867:Water; D014508:Urea; D004121:Dimethyl Sulfoxide