Serafin Michal M, Peebles Sean A
Department of Chemistry, Eastern Illinois University, 600 Lincoln Avenue, Charleston, Illinois 61920, USA.
J Phys Chem A. 2006 Nov 2;110(43):11938-43. doi: 10.1021/jp064633x.
Pure rotational spectra of five isotopomers of the 1:1 weakly bound complex formed between carbonyl sulfide and trifluoromethane (TFM) have been measured using Fourier transform microwave spectroscopy. The experimental rotational constants and dipole moment components are consistent with a structure of C(s) symmetry in which the dipole moment vectors of OCS and HCF(3) are aligned antiparallel and at an angle of about 40 degrees and with a center of mass separation of 3.965(26) A. The derived H...O distance is 2.90(5) A, which is up to 0.6 A longer than is seen in other similar TFM complexes exhibiting C-H...O interactions. Ab initio calculations at the MP2/6-311++G(2d,2p) level give a structure with rotational constants that are in reasonable agreement with those of the normal isotopic species.
利用傅里叶变换微波光谱法测量了羰基硫与三氟甲烷（TFM）形成的1:1弱束缚复合物的五种同位素异构体的纯转动光谱。实验测得的转动常数和偶极矩分量与C(s)对称结构一致，其中OCS和HCF(3)的偶极矩矢量反平行排列，夹角约为40度，质心间距为3.965(26) Å。推导得到的H...O距离为2.90(5) Å，比其他表现出C-H...O相互作用的类似TFM复合物中的距离长0.6 Å。在MP2/6-311++G(2d,2p)水平上的从头算计算给出了一个结构，其转动常数与正常同位素物种的转动常数合理相符。
