运用DFT中的CAM-B3LYP方法并结合PCM在6-311++G(d,p)基组水平计算研究[Thiotepa(Tepa)-n H_2O](n=1,4)在气相和水相中水解反应的反应物、中间体、过渡态及产物几何结构、势能曲线和电子结构。结果表明:气相中Thiotepa(Tepa)-1H_2O第二...运用DFT中的CAM-B3LYP方法并结合PCM在6-311++G(d,p)基组水平计算研究[Thiotepa(Tepa)-n H_2O](n=1,4)在气相和水相中水解反应的反应物、中间体、过渡态及产物几何结构、势能曲线和电子结构。结果表明:气相中Thiotepa(Tepa)-1H_2O第二步水解过程(X-COM1-2-H_2O→X-TS1-2)为限速步骤,能垒为227.4(206.3)k J?mol-1,速率常数分别为9.30×10-29和4.83×10-25 s-1。气相中Thiotepa(Tepa)-4H_2O水解反应的限速步骤速率常数比Thiotepa(Tepa)-1H_2O增大了1.98×103-4.59×105倍,表明增加第一溶剂层后Thiotepa(Tepa)水解速率加快。考虑远程溶剂化效应后,Thiotepa(Tepa)-1H_2O水解反应限速步骤的活化能垒降低了16.2和21.4 k J?mol-1,而Thiotepa(Tepa)-4H_2O反应限速步骤能垒增加了24.4和35.7 k J?mol-1,水解难度增加,但两种水解途径的氢键复合物及产物能量均降低,热力学有利。气相和水相中的计算结果均表明噻替哌能垒比替哌高,与实验测定水解结果一致。氢键复合物电子密度拓扑分析表明在X—H···Y体系中氢键强度为O···H>Nleaving···H>S···H。展开更多
Objective:To observe the anesthesia effect of ear acupuncture for in vitro fertilization-embryo transfer (IVF-ET) egg retrieval.Method:All of 160 IVF-ET cases were allocated into a treatment group (120 cases) an...Objective:To observe the anesthesia effect of ear acupuncture for in vitro fertilization-embryo transfer (IVF-ET) egg retrieval.Method:All of 160 IVF-ET cases were allocated into a treatment group (120 cases) and a control group (40 cases).Ear acupuncture and Pethidine Hydrochloride (Dolantin) were employed respectively to alleviate pain.After that,the anesthesia effects in two groups were compared.Results:There were no significant differences in anesthesia effect and retrieved eggs between the treatment group and the control group (P〉0.05).Conclusion:Ear acupuncture can obtain similar effects as Pethidine Hydrochloride;however,it is safer and more effective.展开更多
文摘运用DFT中的CAM-B3LYP方法并结合PCM在6-311++G(d,p)基组水平计算研究[Thiotepa(Tepa)-n H_2O](n=1,4)在气相和水相中水解反应的反应物、中间体、过渡态及产物几何结构、势能曲线和电子结构。结果表明:气相中Thiotepa(Tepa)-1H_2O第二步水解过程(X-COM1-2-H_2O→X-TS1-2)为限速步骤,能垒为227.4(206.3)k J?mol-1,速率常数分别为9.30×10-29和4.83×10-25 s-1。气相中Thiotepa(Tepa)-4H_2O水解反应的限速步骤速率常数比Thiotepa(Tepa)-1H_2O增大了1.98×103-4.59×105倍,表明增加第一溶剂层后Thiotepa(Tepa)水解速率加快。考虑远程溶剂化效应后,Thiotepa(Tepa)-1H_2O水解反应限速步骤的活化能垒降低了16.2和21.4 k J?mol-1,而Thiotepa(Tepa)-4H_2O反应限速步骤能垒增加了24.4和35.7 k J?mol-1,水解难度增加,但两种水解途径的氢键复合物及产物能量均降低,热力学有利。气相和水相中的计算结果均表明噻替哌能垒比替哌高,与实验测定水解结果一致。氢键复合物电子密度拓扑分析表明在X—H···Y体系中氢键强度为O···H>Nleaving···H>S···H。
文摘Objective:To observe the anesthesia effect of ear acupuncture for in vitro fertilization-embryo transfer (IVF-ET) egg retrieval.Method:All of 160 IVF-ET cases were allocated into a treatment group (120 cases) and a control group (40 cases).Ear acupuncture and Pethidine Hydrochloride (Dolantin) were employed respectively to alleviate pain.After that,the anesthesia effects in two groups were compared.Results:There were no significant differences in anesthesia effect and retrieved eggs between the treatment group and the control group (P〉0.05).Conclusion:Ear acupuncture can obtain similar effects as Pethidine Hydrochloride;however,it is safer and more effective.