OMS, OM(η2-SO), and OM(η2-SO)(η2-O2S) Molecules (M = Ce, Th) with Chiral Structure: Matrix Infrared Spectra and Theoretical Calculations,The Journal of Physical Chemistry A

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OMS, OM(η2-SO), and OM(η2-SO)(η2-O2S) Molecules (M = Ce, Th) with Chiral Structure: Matrix Infrared Spectra and Theoretical Calculations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-30 00:00:00 , DOI: 10.1021/acs.jpca.8b03731
Tengfei Huang ₁ , Qiang Wang _{1,

2} , Wenjie Yu ₁ , Xuefeng Wang ₁ , Lester Andrews ₃

Affiliation

Infrared absorptions of the matrix isolated OMS, OM(η²-SO), and OM(η²-SO)(η²-O₂S) (M = Ce, Th) molecules were observed following reactions of laser-ablated Ce and Th metal atoms with SO₂ during condensation in excess argon and neon. Band assignments for the main vibrational modes were confirmed by appropriate ³⁴SO₂ and S¹⁸O₂ isotopic shifts. B3LYP, BPW91 density functional, and CASSCF/CASPT2 calculations were performed to characterize these new reaction products and to explore the admixture of f orbitals into the bonding giving stronger M≡O triple bonds. It is very interesting that both OM(η²-SO) and OM(η²-SO)(η²-O₂S) molecules show chiral structure.

中文翻译：

OMS，OM（η ² -SO）和（ηOM ² -SO）（η ² -O ₂ S）的分子（M =铈，钍）手性结构：矩阵红外光谱和理论计算

基质分离OMS的红外线吸收，OM（η ² -SO）和OM（η ² -SO）（η ² -O ₂ S）（M =铈，钍）观察分子以下激光烧蚀的Ce反应和在过量的氩气和氖气中缩合期间，SO ₂中的金属原子。通过适当的³⁴ SO ₂和S ¹⁸ O ₂同位素位移证实了主要振动模式的谱带分配。进行B3LYP，BPW91密度泛函和CASSCF / CASPT2计算以表征这些新的反应产物并探索f的混合物轨道进入键，产生更强的M≡O三键。这是非常有趣的是，两个OM（η ² -SO）和OM（η ² -SO）（η ² -O ₂ S）分子显示的手性结构。

更新日期：2018-05-30

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