Do Cu2+NH3 and Cu2+OH2 exist?: theory confirms 'yes!'

被引：43

作者：

El-Nahas, AM ^{[1
]}

Tajima, N ^{[1
]}

Hirao, K ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 318卷 / 4-5期

关键词：

D O I：

10.1016/S0009-2614(00)00003-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

CCSD(T) and MRMP calculations with TZP + quality basis sets are used to study the interaction of Cu2+ with up to two ligand molecules L (L = H2O, H2S, NH3, and PH3). The dissociation to Cu+ and L+ is much more stable than the formation of Cu2+ L adducts (by 76-100 kcal/mol). Nevertheless, it might be possible to obtain a one-ligand complex for H2O and NH3; barrier heights of 7 and 9 kcal/mol, respectively, are assigned for the dissociation process, Two ligands from H2O and NH3 can give more stable complexes with Cu2+ as the barrier heights reach 40 kcal/mol. In order to obtain stable complexes of PH3 or H2S with Cu2+, at least two ligands are required. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：333 / 339

页数：7

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