| Title: |
An Ab Initio Study of Aqueous Copper(I) Speciation in the Presence of Chloride |
| Authors: |
Daniel C. M. Whynot; Christopher R. Corbeil; Darren J. W. Mercer; Cory C. Pye |
| Source: |
Molecules ; Volume 30 ; Issue 15 ; Pages: 3147 |
| Publisher Information: |
Multidisciplinary Digital Publishing Institute |
| Publication Year: |
2025 |
| Collection: |
MDPI Open Access Publishing |
| Subject Terms: |
ab initio; density functional; copper(I) chloro complexes; structure; vibrational frequencies |
| Subject Geographic: |
agris |
| Description: |
The determination of multiple energy minima on complex potential energy surfaces is challenging. A systematic desymmetrization procedure was employed to find stationary points on the copper(I) + chloride + water potential energy surface using HF, MP2, and B3LYP methods in conjunction with the 6-31G*, 6-31+G*, and 6-311+G* basis sets. Comparison with experimental results demonstrated that the speciation of copper(I) in the presence of chloride and water may be formulated as [CuCl(H2O)]0, [CuCl2]−, and [CuCl3]2−. Our results indicate that the combination of the MP2 method along with basis sets containing diffuse functions gives excellent agreement with experimental Cu-Cl distances and vibrational frequencies. Poorer results were obtained at the HF levels and/or using the 6-31G* basis set. |
| Document Type: |
text |
| File Description: |
application/pdf |
| Language: |
English |
| Relation: |
Inorganic Chemistry; https://dx.doi.org/10.3390/molecules30153147 |
| DOI: |
10.3390/molecules30153147 |
| Availability: |
https://doi.org/10.3390/molecules30153147 |
| Rights: |
https://creativecommons.org/licenses/by/4.0/ |
| Accession Number: |
edsbas.CEBB3BB5 |
| Database: |
BASE |