Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides
Abstract
:1. Introduction
2. Results and Discussion
2.1. The Nature of the Interlayer/Interfacial Bonding Interactions in WCh2 Crystals
2.2. The Nature of the Potential on the Electrostatic Surfaces of Isolated WCh2 Monomers
2.3. The Topologies of the Electron Localization and the Local Orbital Locator
2.4. Intermolecular Properties of (WCh2)2 Dimers, and Comparison with the WCh2 Crystals
2.5. Charge Density Topological Properties of (WCh2)2 Dimers
2.6. Charge Density Based Isosurface Topologies of (WCh2)2 Dimers
2.7. Second Order Charge Transfer between the Monomers Forming (WCh2)2 Dimers and Bond Order
3. Molecular Models
4. Computational Methodology
5. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Method/Basis-Set | Dimer | r(Ch2···Ch6) | ∠W1–Ch2···Ch6 | ∠W4–Ch6··Ch2 | μ | ∆E | ∆E(BSSE) |
---|---|---|---|---|---|---|---|
M06-2X/LANL08 | (WTe2)2 | 4.033 | 125.2 | 125.2 | 3.4 | −1.07 | −0.72 |
(WSe2)2 | 3.766 | 136.4 | 136.4 | 5.3 | −0.73 | −0.43 | |
(WS2)2 | 3.603 | 147.6 | 147.6 | 6.6 | −0.31 | −0.09 | |
M06-2X-D3 c/LANL08 | (WTe2)2 | 4.034 | 125.4 | 125.4 | 3.4 | −1.18 | −0.83 |
(WSe2)2 | 3.769 | 136.6 | 136.6 | 5.3 | −0.83 | −0.53 | |
(WS2)2 | 3.602 | 147.6 | 147.6 | 6.6 | −0.38 | −0.17 | |
M06-2X/def2-TZVPPD | (WTe2)2 | 3.939 | 138.0 | 138 | 4.2 | −0.98 | −0.85 |
(WSe2)2 | 3.786 | 139.9 | 139.9 | 5.0 | −0.47 | −0.37 | |
(WS2)2 | 3.621 | 144.4 | 144.4 | 5.3 | −0.23 | −0.12 | |
M06-2X/Aug-cc-pVTZ(-PP) | (WTe2)2 | 3.938 | 137.9 | 137.9 | 4.1 | −0.98 | −0.90 |
(WSe2)2 | 3.717 | 139.9 | 139.9 | 4.7 | −0.55 | −0.43 | |
(WS2)2 | 3.615 | 144.4 | 144.4 | 5.3 | −0.24 | −0.12 |
Dimer | M06-2X | M062X-D3 b | MP2(Full) | B97-D3(BJ) c | PW6B95-D3(BJ) c | B3LYP-D3(BJ) c | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
∆E | ∆E(BSSE) | ∆E | ∆E(BSSE) | ∆E | ∆E(BSSE) | ∆E | ∆E(BSSE) | ∆E | ∆E(BSSE) | ∆E | ∆E(BSSE) | |
(WTe2)2 | −0.98 | −0.90 | −1.09 | −1.01 | −5.63 | −3.32 | −2.17 | −2.00 | −2.05 | −1.94 | −2.65 | −2.52 |
(WSe2)2 | −0.55 | −0.43 | −0.65 | −0.54 | −5.85 | −3.66 | −1.48 | −1.37 | −1.26 | −1.16 | −1.82 | −1.73 |
(WS2)2 | −0.24 | −0.12 | −0.32 | −0.20 | −4.16 | −2.95 | −0.92 | −0.80 | −0.81 | −0.70 | −1.25 | −1.14 |
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Varadwaj, P.R.; Varadwaj, A.; Marques, H.M.; Yamashita, K. Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides. Int. J. Mol. Sci. 2022, 23, 1263. https://doi.org/10.3390/ijms23031263
Varadwaj PR, Varadwaj A, Marques HM, Yamashita K. Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides. International Journal of Molecular Sciences. 2022; 23(3):1263. https://doi.org/10.3390/ijms23031263
Chicago/Turabian StyleVaradwaj, Pradeep R., Arpita Varadwaj, Helder M. Marques, and Koichi Yamashita. 2022. "Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides" International Journal of Molecular Sciences 23, no. 3: 1263. https://doi.org/10.3390/ijms23031263