摘要
采用Materials Studio中的Dmol3程序对二苯二硫醚的结构和相关性质(键角键长、Mulliken电荷、振动强度、热力学性质、分子得失电子能力和稳定性)进行了理论性研究。通过Dmol3中的geometry optimization计算出各原子的电荷、振动频率等性质。计算结果明二苯二硫醚分子容易得到电子,并且两个硫原子可能是与其它物质亲电反应的作点。
The structure and properties(bond length and bond angle,charges,oscillation intensity,thermodynamic properties,molecule activity and stability)of Phenyl disulfide.Phenyl disulfide have been studied by Dmol3,which can obtained parameters of the geometry,atomic net charges and frequence.The calculated results show that Phenyl disulfide is active to get electr-on,and oxygen atom in the epoxygroup is the electrophilic reaction site with other materials.
作者
于冰冰
张超
徐敬尧
张晨曦
沈力
孙宏喆
Yu Bingbing;Zhang Chao;Xu Jingyao;Zhang Chenxi;Shen Li;Sun Hongzhe(Anhui University Of Science&Technolog,Material Science and Engineering institute,Huainan 232001,China)
出处
《云南化工》
CAS
2018年第6期63-65,共3页
Yunnan Chemical Technology
基金
矿物加工工程专业综合改革试点(皖教高[2012]14号)
矿物加工工程专业卓越计划
关键词
二苯二硫醚
分子特性
Dmol3程序
量化计算
Phenyl disulfide
molecular structure
property
DMol3 process
quantum chemical calculation
