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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Spectra of M(OH)_(1,2,4) (M = Pb,Sn) in Solid Argon
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Infrared Spectra of M(OH)_(1,2,4) (M = Pb,Sn) in Solid Argon

机译：固态氩中M（OH）_（1,2,4）（M = Pb，Sn）的红外光谱

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摘要

Infrared absorptions for the matrix-isolated lead and tin hydroxides M(OH),M(OH)_2 and M(OH)_4 (M = Pb,Sn) were observed in laser-ablated metal atom reactions with H_2O_2 during condensation in excess argon.The major M(OH)_2 product was also observed with H_2 and O_2 mixtures,which allowed the substitution of ~(18)O_2.The band assignments were confirmed by appropriate D_2O_2,D_2,~(16)O~(18)O,and ~(18)O_2 isotopic shifts.MP2 and B3LYP calculations were performed to obtain molecular structures and to reproduce the infrared spectra.The minimum energy structure found for M(OH)_2 has C_s symmetry and a weak intramolecular hydrogen bond.In experiments with Sn,HD,and O_2,the internal D bond is favored over the H bond for Sn(OH)(OD).The Pb(OH)_4 and Sn(OH)4 molecules are calculated to have S_4 symmetry and substantial covalent character.
机译：在过量氩气中缩合期间，在与H_2O_2进行激光烧蚀的金属原子反应中，观察到基质分离的氢氧化铅和锡的氢氧化物M（OH），M（OH）_2和M（OH）_4（M = Pb，Sn）的红外吸收还观察到了主要的M（OH）_2产物与H_2和O_2的混合物，允许〜（18）O_2的取代。通过适当的D_2O_2，D_2，〜（16）O〜（18）O确认了谱带分配。以及〜（18）O_2同位素位移。进行了MP2和B3LYP计算，从而获得了分子结构并重现了红外光谱。M（OH）_2的最小能量结构具有C_s对称性和弱的分子内氢键。具有Sn，HD和O_2的情况下，Sn（OH）（OD）的内部D键优于H键。计算得出Pb（OH）_4和Sn（OH）4分子具有S_4对称性和实质的共价特性。

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