同位素
化学
二聚体
旋转光谱学
键离解能
离解(化学)
氢键
甲基
质子
双原子分子
人口
光谱学
从头算量子化学方法
结晶学
原子物理学
分子
群(周期表)
物理化学
物理
社会学
人口学
有机化学
量子力学
作者
Junhua Chen,Yang Zheng,Juan Wang,Gang Feng,Zhining Xia,Qian Gou
摘要
The rotational spectrum of the 1,1-difluoroethane dimer has been investigated by pulsed-jet Fourier transform microwave spectroscopy. Two most stable isomers have been detected, which are both stabilized by a network of three C—H⋯F—C weak hydrogen bonds: in the most stable isomer, two difluoromethyl C—H groups and one methyl C—H group act as the weak proton donors whilst in the second isomer, two methyl C—H groups and one difluoromethyl C—H group act as the weak proton donors. For the global minimum, the measurements have also been extended to its four 13C isotopologues in natural abundance, allowing a precise, although partial, structural determination. Relative intensity measurements on a set of μa-type transitions allowed estimating the relative population ratio of the two isomers as NI/NII ∼ 6/1 in the pulsed jet, indicating a much larger energy gap between these two isomers than that expected from ab initio calculation, consistent with the result from pseudo-diatomic dissociation energies estimation.
科研通智能强力驱动
Strongly Powered by AbleSci AI