Iodide complexes of Cd(II) with 2-halogen-substituted pyridines: structures and features of halogen bond in solid
| Dublin Core | PKP Metadata Items | Metadata for this Document | |
| 1. | Title | Title of document | Iodide complexes of Cd(II) with 2-halogen-substituted pyridines: structures and features of halogen bond in solid |
| 2. | Creator | Author's name, affiliation, country | S. A. Adonin; Nikolaev Institute of Inorganic Chemistry SB RAS; Favorsky Irkutsk Institute of Chemistry SB RAS; Russian Federation |
| 2. | Creator | Author's name, affiliation, country | A. S. Novikov; St. Petersburg State University; Russian Federation |
| 3. | Subject | Discipline(s) | |
| 3. | Subject | Keyword(s) | cadmium complexes; N-donor ligands; halogen bond; crystal structure; quantum chemical calculations |
| 4. | Description | Abstract | Reactions of CdI2 with 2-chloro (2-ClPy), 2-bromo (2-BrPy), 2-iodo (2-IPy) and 2-bromo-5-methylpyridine (2-Br-5-MePy) led to heteroleptic neutral complexes {[LCdI2]}n (L = 2-ClPy (1), 2-BrPy (2)) and [L2CdI2] (2-IPy (3), 2-Br-5-MePy (4)); their structures were determined by single crystal X-ray diffractometry. In the structures of 3 and 4, there were found halogen bonds which were examined by DFT calculations. |
| 5. | Publisher | Organizing agency, location | The Russian Academy of Sciences |
| 6. | Contributor | Sponsor(s) |
Government of the Russian Federation |
| 7. | Date | (DD-MM-YYYY) | 15.07.2024 |
| 8. | Type | Status & genre | Peer-reviewed Article |
| 8. | Type | Type | Research Article |
| 9. | Format | File format | |
| 10. | Identifier | Uniform Resource Identifier | https://rjraap.com/0044-457X/article/view/666452 |
| 10. | Identifier | Digital Object Identifier (DOI) | 10.31857/S0044457X24070104 |
| 10. | Identifier | eLIBRARY Document Number (EDN) | XNKQZL |
| 11. | Source | Title; vol., no. (year) | Žurnal neorganičeskoj himii; Vol 69, No 7 (2024) |
| 12. | Language | English=en | ru |
| 13. | Relation | Supp. Files |
Fig. 1. Fragment of the polymer chain {[(2-ClPy)CdI2]}n in structure 1. Here and in Figs. 2, 3, Cd is shown in black, C and H in gray, I in violet, N in blue, and Cl in light green. (212KB) Fig. 2. Structure of compound 3. (148KB) Fig. 3. Halogen bonds in structure 3. (180KB) Fig. 4. Contour line diagram of the Laplacean electron density ∇2ρ(r) distribution, bond paths and zero flux surfaces (a), electron localization function (ELF, b) and reduced electron density gradient (RDG, c) distribution images corresponding to noncovalent I---I interactions in compound 3. Critical bonding points (3, -1) are shown in blue, critical points of nuclei (3, -3) in light brown, and critical cycle points (3, +1) in orange. Length units are Å, the ELF and RDG value scale is presented in atomic units. (660KB) Fig. 5. Contour line diagram of the ∇2ρ(r) Laplacian electron density distribution, bond paths and zero flux surfaces (a), electron localization function (ELF, b) and reduced electron density gradient (RDG, c) distribution images corresponding to noncovalent I---I interactions in compound 4. Critical bonding points (3, -1) are shown in blue, critical points of nuclei (3, -3) in light brown, and critical cycle points (3, +1) in orange. Length units are Å, the ELF and RDG value scale is presented in atomic units. (605KB) Fig. 6. Visualization of halogen bonds I---I and Br---I in crystals 3 (a) and 4 (b) within the framework of the formalism of analysis of noncovalent interactions in model supramolecular associations (NCI analysis). (378KB) |
| 14. | Coverage | Geo-spatial location, chronological period, research sample (gender, age, etc.) | |
| 15. | Rights | Copyright and permissions |
Copyright (c) 2024 Russian Academy of Sciences |