Synthesis, Characterization, and Structural Studies of Some Homo- and Heteroleptic Cu(I) Complexes Bearing 6,6′-Bis(phenylethynyl)-2,2′-Bipyridine Ligand
Abstract
:1. Introduction
2. Results
2.1. Chemistry
2.2. X-Ray Single-Crystal Structure
2.3. Hirshfeld Surface (HS) Investigation
2.4. Photophysical Studies
2.4.1. Absorption Studies
2.4.2. Photoluminescence Studies
2.5. Computational Studies
2.5.1. Frontier Molecular Orbital (FMO) Analysis
2.5.2. Molecular Electrostatic Potential (MEP) Study
3. Materials and Methods
General Procedure
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
ATR | Attenuated Total Reflectance |
13C-NMR | Carbon-13 Nuclear Magnetic Resonance Spectroscopy |
DCM | Dichloromethane |
DFT | Density functional theory |
FT-IR | Fourier Transform Infrared Spectroscopy |
FMOs | Frontier molecular orbital |
1H-NMR | Proton Nuclear Magnetic Resonance Spectroscopy |
HOMO | Highest occupied molecular orbital |
LUMO | Lowest unoccupied molecular orbital |
TLC | Thin-layer chromatography |
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Experimental Details | Crystallographic Data |
---|---|
CCDC No | 2410675 |
Empirical formula | C40H28BCuN4F4 |
Formula weight | 715.01 |
Temperature/K | 150.15 |
Crystal system | triclinic |
Space group | P-1 |
a/Å | 10.5902(6) |
b/Å | 12.7167(8) |
c/Å | 14.3583(9) |
α/° | 105.520(5) |
β/° | 97.323(5) |
γ/° | 112.816(4) |
Volume/Å3 | 1658.15(19) |
Z | 2 |
ρcalcg/cm3 | 1.432 |
μ/mm−1 | 0.717 |
F(000) | 732.0 |
Crystal size/mm3 | 0.2 × 0.2 × 0.2 |
Radiation | MoKα (λ = 0.71073) |
2Θ range for data collection/° | 4.274 to 50 |
Index ranges | −12 ≤ h ≤ 12, −15 ≤ k ≤ 15, −16 ≤ l ≤ 17 |
Reflections collected | 12561 |
Independent reflections | 5755 [Rint = 0.0424, Rsigma = 0.0491] |
Data/restraints/parameters | 5755/333/453 |
Goodness-of-fit on F2 | 0.973 |
Final R indexes [I >2σ (I)] | R1 = 0.0467, wR2 = 0.1151 |
Final R indexes [all data] | R1 = 0.0679, wR2 = 0.1235 |
Largest diff. peak/hole/e Å−3 | 0.34/−0.26 |
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Al-Balushi, R.A.; Faizi, M.S.H.; Mushtaque, M.; Al-Busaidi, I.J.; Khan, M.S. Synthesis, Characterization, and Structural Studies of Some Homo- and Heteroleptic Cu(I) Complexes Bearing 6,6′-Bis(phenylethynyl)-2,2′-Bipyridine Ligand. Inorganics 2025, 13, 104. https://doi.org/10.3390/inorganics13040104
Al-Balushi RA, Faizi MSH, Mushtaque M, Al-Busaidi IJ, Khan MS. Synthesis, Characterization, and Structural Studies of Some Homo- and Heteroleptic Cu(I) Complexes Bearing 6,6′-Bis(phenylethynyl)-2,2′-Bipyridine Ligand. Inorganics. 2025; 13(4):104. https://doi.org/10.3390/inorganics13040104
Chicago/Turabian StyleAl-Balushi, Rayya A., Md. Serajul Haque Faizi, Md. Mushtaque, Idris J. Al-Busaidi, and Muhammad S. Khan. 2025. "Synthesis, Characterization, and Structural Studies of Some Homo- and Heteroleptic Cu(I) Complexes Bearing 6,6′-Bis(phenylethynyl)-2,2′-Bipyridine Ligand" Inorganics 13, no. 4: 104. https://doi.org/10.3390/inorganics13040104
APA StyleAl-Balushi, R. A., Faizi, M. S. H., Mushtaque, M., Al-Busaidi, I. J., & Khan, M. S. (2025). Synthesis, Characterization, and Structural Studies of Some Homo- and Heteroleptic Cu(I) Complexes Bearing 6,6′-Bis(phenylethynyl)-2,2′-Bipyridine Ligand. Inorganics, 13(4), 104. https://doi.org/10.3390/inorganics13040104