期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 1, 页码 97-104出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp906909y
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资金
- DAE-BRNS, Mumbai, India [2005/37/33/BRNS/1807]
- CSIR
- UGC, New Delhi
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 oil 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.
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