Preparation,Crystal Structure and Theoretical Calculation of N-(Pyrimidin-2-yl)-N'-methoxycarbonyl-thiourea

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2007,（4）
• 页码范围: 510-514
• 页数: 5页
• 语种: 英文

摘要

The compound,N-(pyrimidin-2-yl)-N'-methoxycarbonyl-thiourea,has been synthesized.The single crystal structure has been determined by an X-ray diffractometer.The crystal belongs to triclinic with space group P-1 and a=0.72152(4)nm,b=0.8056(4)nm,c=0.90772(5)nm,α=105.141(4).,B=94.588(4).,γ=115.415(4).,F(000)=220,the unit cell volume V=0.45704(4)nm3,the molecule number in one unit cell Z=2,the absorption coefficient μ=0.333 mm-1,the calculated density Dc=1.542 g/cm3.The theoretical investigation of the title compound was carded out with B3L YP/6-311G.HF/6-311G and MP2/6-311G methods,and the atomic charges and natural bond orbital analysis were also discussed.