论文部分内容阅读
采用DFT及TD-DFT方法在B3LYP/6-311++G**水平对S-酮洛芬电子结构及手性光学性质进行了理论研究.研究发现,羰基与两个苯环发生共轭;由于C(20)与C(11)上H原子之间存在空间位阻,羰基与环A及环B之间均存在一定的二面角.VCD谱中,标题化合物在1216和1712 cm~(-1)处存在负性康登效应;在733、1803、1465和3751 cm~(-1)处存在正性康登效应.C(14)=O(21)和C(4)=O(5)伸缩振动的空间方向相反,在VCD谱上的康登效应符号也刚好相反.甲醇溶液中,S-酮洛芬在214、334 nm处存在负性康登效应,在226、274 nm处存在正性康登效应.214和226 nm、274和334 nm处的电子转移方向分别相反,在ECD谱上呈现出符号相反的康登效应.
The electronic structure and chiral optical properties of S-ketoprofen at B3LYP / 6-311 ++ G ** level have been studied theoretically by DFT and TD-DFT methods. It was found that the carbonyl group is conjugated with two benzene rings. Due to the steric hindrance between the H atoms on C (20) and C (11), some dihedral angles exist between the carbonyl groups and ring A and ring B. In the VCD spectrum, the title compound is at 1216 and 1712 cm ~ ( -1), there is a positive Condon effect at 733, 1803, 1465 and 3751 cm -1.C (14) = O (21) and C (4) = O 5) In the opposite direction of the stretching vibration, the sign of the Condon effect on the VCD spectrum is just the opposite. In methanol solution, S-ketoprofen has a negative Condon effect at 214,334 nm and at 226,274 nm There is a positive Condon effect.24 and 226 nm, 274 and 334 nm at the opposite direction of electron transfer, in the ECD spectrum showed opposite sign of the Condon effect.