Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand
Abstract
:1. Introduction
2. Results and Discussion
2.1. Synthesis and Characterization of 3
2.2. Crystals and Their X-ray Structures
2.3. Theoretical Considerations of the Dimers [3A]2 and [3B]2
2.3.1. Molecular Electrostatic Potential
2.3.2. QTAIM and IGMH
2.3.3. ETC-NOCV/CDF and NBO
2.3.4. Interaction Energies
3. Conclusions
4. Experimental Section
4.1. Materials and Instrumentation
4.2. Synthesis of Complex 3
4.3. Crystal Growth, Structure Solution and Refinement Details
4.4. Computational Details
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Dimer | R, Å a | h, Å b | r, Å c | φ, ° d | θ, ° e |
---|---|---|---|---|---|
{3A}2 | 3.479(3) | 3.348(3) | 0.948(5) | 0.0(4) | 0.0(4) |
{3B}2 | 3.987(3) | 3.555(4) | 1.805(6) | 0.0(6) | 0.0(5) |
{3A’}2 | 3.668(3) | 3.283(3) | 1.635(5) | 0.0(6) | 0.0(4) |
[3A]2 f | 3.406 | 3.236 | 1.063 | 0.2 | 0.4 |
[3B]2 f | 4.762 | 3.409 | 3.325 | 0.01 | 0.01 |
Dimer | Contact | d(C···Pt), Å | Nc a | |
---|---|---|---|---|
Bondi | Alvarez | |||
{3A}2 | C3···Pt1 | 3.527(3) | 1.02 | 0.87 |
C27···Pt1 | 3.419(4) | 0.99 | 0.84 | |
{3B}2 | C3A···Pt1A | 3.677(4) | 1.07 | 0.91 |
C27A···Pt1A | 3.848(4) | 1.12 | 0.95 | |
{3A’}2 | C3···Pt1 | 3.414(3) | 0.99 | 0.84 |
C27···Pt1 | 3.633(3) | 1.05 | 0.89 | |
[3A]2 | C3···Pt1 | 3.36 | 0.97 | 0.83 |
C27···Pt1 | 3.42 | 0.99 | 0.84 | |
[3B]2 | C3···Pt1 | 3.77 | 1.09 | 0.93 |
C27···Pt1 | 4.48 | 1.30 | 1.10 |
Cluster | Contact | ρb | ∇2ρb | Vb | Gb | Hb | λ2 | ELF | Eint(HB) |
---|---|---|---|---|---|---|---|---|---|
[3A]2 | C3···Pt1 | 0.0098 | 0.0283 | −0.0051 | 0.0061 | 0.0010 | −0.0026 | 0.0427 | - |
C1···C5 | 0.0062 | 0.0208 | −0.0031 | 0.0042 | 0.0010 | −0.0011 | 0.0203 | - | |
H2···O1 | 0.0084 | 0.0340 | −0.0050 | 0.0067 | 0.0018 | −0.0049 | 0.0210 | −1.6 | |
H23···N6 | 0.0098 | 0.0345 | −0.0053 | 0.0070 | 0.0017 | −0.0091 | 0.0334 | −1.7 | |
C4···Cl1 | 0.0050 | 0.0166 | −0.0023 | 0.0032 | 0.0009 | −0.0008 | 0.0170 | - | |
[3B]2 | C33···Pt1A | 0.0079 | 0.0204 | −0.0037 | 0.0044 | 0.0007 | −0.0020 | 0.0400 | - |
C4A···Cl1A | 0.0091 | 0.0276 | −0.0045 | 0.0057 | 0.0012 | −0.0039 | 0.0384 | - | |
H22F···Cl1A | 0.0035 | 0.0102 | −0.0015 | 0.0020 | 0.0005 | −0.0018 | 0.0127 | −0.5 | |
H25E ···Cl1A | 0.0059 | 0.0193 | −0.0028 | 0.0038 | 0.0010 | −0.0033 | 0.0199 | −0.9 | |
H25E···H1A | 0.0063 | 0.0215 | −0.0034 | 0.0044 | 0.0010 | −0.0045 | 0.0190 | −1.1 | |
H23E···N6A | 0.0121 | 0.0418 | −0.0067 | 0.0086 | 0.0019 | −0.0114 | 0.0437 | −2.1 |
[3A]2 | [3B]2 | |
---|---|---|
EintSM | −26.5 | −25.0 |
EintSM(M) | −17.0 | −20.1 |
EintSM(M1) | −5.3 | −3.6 |
EbSM | −21.3 | −20.9 |
Clusters | ΔEEle | ΔEPaule | ΔEPol | ΔEDisp | ΔEint |
---|---|---|---|---|---|
M[3A]2 | −17.0 | 31.7 | −5.7 | −26.7 | −17.0 |
M[3B]2 | −17.3 | 25.1 | −4.9 | −23.1 | −20.2 |
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Baykov, S.V.; Katlenok, E.A.; Baykova, S.O.; Semenov, A.V.; Bokach, N.A.; Boyarskiy, V.P. Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand. Int. J. Mol. Sci. 2024, 25, 4052. https://doi.org/10.3390/ijms25074052
Baykov SV, Katlenok EA, Baykova SO, Semenov AV, Bokach NA, Boyarskiy VP. Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand. International Journal of Molecular Sciences. 2024; 25(7):4052. https://doi.org/10.3390/ijms25074052
Chicago/Turabian StyleBaykov, Sergey V., Eugene A. Katlenok, Svetlana O. Baykova, Artem V. Semenov, Nadezhda A. Bokach, and Vadim P. Boyarskiy. 2024. "Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand" International Journal of Molecular Sciences 25, no. 7: 4052. https://doi.org/10.3390/ijms25074052