4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子相互作用的密度泛函研究

Renqing Lu,Jin Lin,Caicai Song,Zhanqing Qu,Dongqingdaozhongguoshiyoudaxuehuadonglixueyuanhuaxuexi Shan,Dongqingdaozhongguoshiyoudaxuehuadonghuaxuegongchengxueyuan Shan,Dongqingdaozhongguoshiyoudaxuehuadongshiyougongchengxueyuan Shan

4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子相互作用的密度泛函研究

2012

Renqing Lu
Jin Lin
Caicai Song
Zhanqing Qu
Dongqingdaozhongguoshiyoudaxuehuadonglixueyuanhuaxuexi Shan
Dongqingdaozhongguoshiyoudaxuehuadonghuaxuegongchengxueyuan Shan
Dongqingdaozhongguoshiyoudaxuehuadongshiyougongchengxueyuan Shan

采用密度泛函理论和DNP基组研究了4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子的相互作用.计算结果表明,两对阴阳离子对中H2、环上甲基的氢原子、丁基上的氢原子和三氟磺酸根的氧原子而不是氟原子形成氢键.两对阴阳离子中有微弱的卤键作用,而一对阴阳离子中没有卤键作用.在气相状态下,氢键比卤键更容易形成.

Keywords:

Inorganic chemistry
Organic chemistry
Halogen bond
Hydrogen bond
Chemistry
Density functional theory

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