Unusual hydrogen bonds in [AH(3)-H3O](+.) radical cations (A = C, Si, Ge, Sn and Pb) - Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H(2)AOH(2)](+.)-H-2 complexes

Gil A; Sodupe M; Bertran J

首页> 外文期刊>Chemical Physics Letters >Unusual hydrogen bonds in [AH(3)-H3O](+.) radical cations (A = C, Si, Ge, Sn and Pb) - Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H(2)AOH(2)](+.)-H-2 complexes

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Unusual hydrogen bonds in [AH(3)-H3O](+.) radical cations (A = C, Si, Ge, Sn and Pb) - Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H(2)AOH(2)](+.)-H-2 complexes

机译：[AH（3）-H3O]（+。）自由基阳离子（A = C，Si，Ge，Sn和Pb）中异常的氢键-单电子氢键，质子氢化物氢键和[H（2）的形成）AOH（2）]（+。）-H-2配合物

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The hydrogen bond interaction in [AH(3)-H3O](+.) radical cations for A = C, Si, Ge, Sn and Pb is studied at the CCSD(T)/6-311G++(3df,2pd)HMP2/6-31G++(d,p) level of theory. Two unusual hydrogen bond structures are found to be stable: the single-electron (SEHB) and the proton-hydride (PHHB) ones. The latter structures have been found to easily evolve to a [AH(2)H(2)O](+.)-H-2 complex, from which H-2 can be eliminated. (C) 2004 Elsevier B.V. All rights reserved.

机译：在CCSD（T）/ 6-311G ++（3df，2pd）HMP2 /上研究了A = C，Si，Ge，Sn和Pb的[AH（3）-H3O]（+。）自由基阳离子中的氢键相互作用6-31G ++（d，p）的理论水平。发现两个异常的氢键结构是稳定的：单电子（SEHB）和质子氢化物（PHHB）。已发现后者的结构很容易演变成[AH（2）H（2）O]（+）-H-2络合物，可以从中除去H-2。（C）2004 Elsevier B.V.保留所有权利。

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《Chemical Physics Letters》 |2004年第3期|共6页
作者
Gil A; Sodupe M; Bertran J;
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正文语种 eng
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MOLECULAR-ORBITAL METHODS; AB-INITIO; DIHYDROGEN BONDS; BASIS-SETS; ELEMENTS; ACCEPTOR; DYNAMICS; IR;

机译：分子轨道方法;从头开始;双氢键;基组;元素;接受子;动力学;红外;

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1. Unusual hydrogen bonds in [AH(3)-H3O](+.) radical cations (A = C, Si, Ge, Sn and Pb) - Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H(2)AOH(2)](+.)-H-2 complexes [J] . Gil A, Sodupe M, Bertran J Chemical Physics Letters . 2004,第1a3期

机译：[AH（3）-H3O]（+。）自由基阳离子（A = C，Si，Ge，Sn和Pb）中异常的氢键-单电子氢键，质子氢化物氢键和[H（2）的形成）AOH（2）]（+。）-H-2配合物
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Unusual hydrogen bonds in [AH(3)-H3O](+.) radical cations (A = C, Si, Ge, Sn and Pb) - Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H(2)AOH(2)](+.)-H-2 complexes

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