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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microwave and Quantum Chemical Study of Propargyl Selenocyanate (HC??CCH_2SeC??N)
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Microwave and Quantum Chemical Study of Propargyl Selenocyanate (HC??CCH_2SeC??N)

机译：炔丙基丙酸酯（HC ?? CCH_2SeC ?? N）的微波和量子化学研究

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The microwave spectrum of propargyl selenocyanate (HC??CCH_2SeC??N) has been investigated in the 40-80GHz spectral region at 0??. The spectra of the ground vibrational state of the ~(80)Se and ~(78)Seisotopologuesof one conformer were assigned. The first vibrationally excited state of the torsion about the CC-Se bondwas also assigned for the ~(80)Seisotopologue. The identified rotamer has a C-C-Se-C antiperiplanarconformation (C_ssymmetry). The microwave work has been augmented by ab initio calculations at the MP2/6-311++(3df,3pd) level and density functional theory calculations at the B3LYP/6-311G++(3df,3pd) levelof theory. Both the ab initio and the B3LYP calculations predict that the identified rotamer is the globalminimum and indicate the existence of an additional high-energy anticlinal form. The two theoretical methodspredict rather different values for the H_2C-Se bond length as well for the C—Se—C dihedral angle ofthe high-energy anticlinal form.
机译：在40-80GHz的光谱范围内，在0℃，研究了炔丙基硒代氰酸酯（HC10CCH_2SeC25N）的微波光谱。分配了一个构象异构体〜（80）Se和〜（78）Seisotopologues的基态振动光谱。 CC-Se键的扭转的第一个振动激发态也被指定为〜（80）同位素共聚体。鉴定出的旋转异构体具有C-C-Se-C反平面构象（C_symmetry）。通过在MP2 / 6-311 ++（3df，3pd）级别进行从头计算和在B3LYP / 6-311G ++（3df，3pd）级别进行密度泛函理论计算，微波工作得到了加强。从头算和B3LYP计算都预测，确定的旋转异构体是全局最小值，并表明存在其他高能抗斜线形式。两种理论方法预测高能背斜形式的H_2C-Se键长以及C-Se-C二面角的值存在很大差异。

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