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Merck
CN

Is the p-chloroaniline anion bound almost entirely by correlation?

The Journal of chemical physics (2009-04-02)
Sylwia Smuczyńska, Iwona Gwarda, Iwona Anusiewicz, Piotr Skurski
摘要

Negatively charged p-chloroaniline (PCA) was studied using ab initio coupled-cluster CCSD(T) method with the aug-cc-pVDZ+5s4p3d basis sets. It was found that the PCA forms a stable (although weakly bound) anionic state whose electron binding energy is 81 cm(-1). The analysis of various contributions to electronic stability of the PCA anion showed the enormously large terms resulting from the electron correlation effects. It was concluded that the negatively charged PCA is an anion bound almost entirely by electron correlation because these effects are responsible for 96% of the total electron binding energy of PCA(-).

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Sigma-Aldrich
4-氯苯胺, 98%
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氯己定杂质P, Pharmaceutical Secondary Standard; Certified Reference Material
Sigma-Aldrich
4-氯苯胺, purified by sublimation, ≥99%
Supelco
4-氯苯胺, PESTANAL®, analytical standard