A Computational Study of the Potential Energy Surface of Peroxyformic Acid Dimers

被引:5
作者
Solimannejad, Mohammad [1 ]
Shahbazi, Fatemeh [1 ]
Alkorta, Ibon [2 ]
机构
[1] Arak Univ, Fac Sci, Dept Chem, Quantum Chem Grp, Arak 3815688349, Iran
[2] CSIC, Inst Quim Med, E-28006 Madrid, Spain
关键词
PLANAR TRANSITION STRUCTURES; PROTON-TRANSFER; AB-INITIO; DECOMPOSITION ANALYSIS; EPOXIDATION; ALKENES; COMPLEXES; MECHANISM;
D O I
10.1021/jp1056539
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
MP2 and M05-2x calculations with aug-cc-pVDZ basis sets were used to analyze intermolecular interactions in peroxyformic acid dimers. A total of 18 and 16 minima were located on the potential energy surface of HOOCHO dimer complexes at M05-2x and MP2 computational levels, respectively. The BSSE corrected interaction energies are in a range between 9 and 34 kJ mol(-1) at the MP2/aug-cc-pVDZ computational level. The atoms-in-molecules (AIM) theory was also applied to explain the nature of the complexes. The interaction energies have been partitioned with the natural energy decomposition analysis (NEDA) showing that the most important attractive term corresponds to the charge transfer.
引用
收藏
页码:9388 / 9393
页数:6
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