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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Infrared spectra and density functional calculations of triplet pnictinideneN±ThF_3,P±ThF_3and As±ThF_3molecules
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Infrared spectra and density functional calculations of triplet pnictinideneN±ThF_3,P±ThF_3and As±ThF_3molecules

机译：三重态吡啶氧N±ThF_3，P±ThF_3和As±ThF_3分子的红外光谱和密度泛函计算

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摘要

Thorium atoms react with NF_3, PF_3, and AsF_3to produce the first actinide triplet state pnictinidenemolecules, N±ThF_3, P±ThF_3, and As±ThF_3, which are trapped in solid argon and identified frominfrared spectra and comparison to computed vibrational frequencies. Density functional theorycalculations for these lowest energy triplet state products converge essentially to CR symmetrystructures. Spin density calculations show that the two unpaired electrons are mostly localized innitrogen 2p, phosphorus 3p, or arsenic 4p orbitals. Although thorium has a small spin density, the weakdegenerate The, molecular orbitals are populated entirely from the terminal N, P, or As based on DFTnatural bond orbital analysis. This is in contrast with HC±ThF_3, which contains degenerate it,,molecular orbitals with 81% C and 19% Th character.
机译：ium原子与NF_3，PF_3和AsF_3反应以生成第一个triple系元素三重态烟碱分子N±ThF_3，P±ThF_3和As±ThF_3，它们被捕集在固体氩中并从红外光谱中鉴定出来并与计算出的振动频率进行比较。这些最低能量的三重态产物的密度泛函理论计算基本上收敛于CR对称结构。自旋密度计算表明，两个不成对的电子大部分位于氮2p，磷3p或砷4p轨道上。尽管th具有较小的自旋密度，但基于DFT自然键轨道分析，弱简并的The分子轨道完全由N，P或As末端构成。与此相反，HC±ThF_3含有简并的分子轨道，其C值为81％，Th为19％。

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