Non-covalent Interactions of CO2 with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems

被引：34

作者：

Vogiatzis, Konstantinos D. ^{[1
,2
]}

Klopper, Wim ^{[2
]}

Friedrich, Joachim ^{[3
]}

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[2] Karlsruhe Inst Technol, Inst Phys Chem, D-76131 Karlsruhe, Germany

[3] Tech Univ Chemnitz, Inst Chem, Str Nationen 62, D-09111 Chemnitz, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2015年 / 11卷 / 04期

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; CARBON-DIOXIDE CAPTURE; COUPLED-CLUSTER THEORY; AUXILIARY BASIS-SETS; LARGE WATER CLUSTERS; MANY-BODY EXPANSION; CORRELATION-ENERGY; PERTURBATION-THEORY; FRAGMENTATION METHODS; MOLECULAR SIMULATION;

D O I：

10.1021/ct5011888

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：

The strength of interactions between CO2 and 23 building blocks of metal-organic frameworks are reported in this paper. This theoretical study is based on an incremental, explicitly correlated coupled-cluster scheme with interference effects. This scheme allows the accurate calculation of molecular complexes such as zinc acetate (32 non-hydrogen atoms) at the CCSD(T) level, close to the basis set limit. Higher CO2 affinity for complexes with nitrogen-containing heterocycles is predicted from the calculated interaction energies. The good agreement between the interaction energies obtained from the CCSD(T) scheme and DFT-D3 is discussed.

引用

页码：1574 / 1584

页数：11

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