Novel synthesis, structural characterization, DFT and TDDFT investigation of ‘Butterfly’ like Ag(I)- complex supported by 3-pyrazinyl [1-methyl)imidazolium hexaflurophosphate

Behera, P. K.; Kisan, Hemanta K.; Isab, Anvarhusein A.; Dinda, Joydev

doi:10.1016/j.molstruc.2021.130188

Cited by 3 publications

(3 citation statements)

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“…These suggest that one- and two-coordinated complexes are more prevalent at the room temperature for all ligand types. This is consistent with the experiment finding that one- and two-coordinated forms of pyridine complexes compete with each other. , …”

Section: Resultsmentioning

confidence: 99%

“…This is consistent with the experiment finding that one- and two-coordinated forms of pyridine complexes compete with each other. 40 , 41 …”

Section: Resultsmentioning

confidence: 99%

“…This is consistent with the experiment finding that one-and twocoordinated forms of pyridine complexes compete with each other. 40,41 Excellent agreement with the available experimental data presented above indicates that the wavefunction at the level of theory used in this study is reasonably accurate for further analyses of the bonding nature of the Ag ion with various ligands as presented below.…”

Section: Thermodynamic Analysismentioning

confidence: 99%

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Computational Study on the Nature of Bonding between Silver Ions and Nitrogen Ligands

2022

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In this paper, the nature of silver ion−nitrogen atom bonding in the complexation with ammonia, azomethine, pyridine, and hydrogen cyanide from one to four coordinations is studied at the B97-1 level of density functional theory. The results indicate that the two-coordinated complex of the silver ion with different nitrogen ligands representing sp, sp 2 , and sp 3 orbital hybridizations is the most stable form having the shortest Ag + −N bond distance, highest vibrational frequencies, largest bond order, and favorable Gibbs free energy of formation. Natural bond orbital analyses further show that σ-donation from the nitrogen lone pair to the silver empty 5s orbital is dominant in the dative metal−ligand bonding character with N−sp 3 having the largest contribution among the different N atomic orbital hybridizations. Natural energy decomposition analyses further show that the two-coordinated complexes have enhanced electrostatic interaction and charge transfer energies over other coordination types leading them to be more stable. For this reason, the two-coordinated complexes would be a better representation for studying bonding and interaction in silver ion complexes.

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Section: Resultsmentioning

confidence: 99%

“…This is consistent with the experiment finding that one- and two-coordinated forms of pyridine complexes compete with each other. 40 , 41 …”

Section: Resultsmentioning

confidence: 99%

Section: Thermodynamic Analysismentioning

confidence: 99%

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