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Halogen bond in the water adduct of chloropentafluoroethane revealed by rotational spectroscopy
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2018-10-19 , DOI: 10.1063/1.5052132
Junhua Chen , Juan Wang , Yang Zheng , Gang Feng , Qian Gou

The rotational spectrum of the chloropentafluoroethane-water complex has been investigated by pulsed jet Fourier transform microwave spectroscopy. Experimental rotational and quadrupole coupling constants of five isotopologues imply that the two subunits are held together by an almost linear C–Cl⋯O halogen bond. Water lies effectively in the symmetric plane of C2F5Cl and undergoes a plausible free internal rotation. The experimental structure and dissociation energies of the complex are also deduced.

中文翻译:

旋转光谱法揭示氯五氟乙烷水加合物中的卤素键

氯五氟乙烷-水配合物的旋转光谱已通过脉冲喷射傅立叶变换微波光谱法进行了研究。五个同位素的实验旋转和四极耦合常数表明,这两个亚基通过几乎线性的C–Cl = O卤素键结合在一起。水有效地位于C 2 F 5 Cl的对称平面中,并经历了合理的自由内部旋转。还推导了该配合物的实验结构和离解能。
更新日期:2018-10-19
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