Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Cambridge Structural Database Search
2.2. Preliminary MEP Analysis
2.3. Energetic and Geometric Results
2.4. “Atom in Molecules” and Natural Bond Order Analyses
3. Theoretical Methods
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Sample Availability: not available. |
Complex | ΔEBSSE | R | 102 x ρ | Nimag |
---|---|---|---|---|
17 | −2.1 | 3.546 | 0.82 | 0 |
18 | −2.3 | 3.518 | 0.84 | 0 |
19 | −4.6 | 3.577 | 0.73 | 0 |
20 | −3.7 | 3.354 | 0.77 | 0 |
21 | −3.7 | 3.419 | 1.38 | 0 |
22 | −3.0 | 3.479 | 1.25 | 0 |
23 | −5.5 | 3.441 | 0.83 | 0 |
24 | −4.9 | 3.342 | 1.34 | 0 |
25 | −3.7 | 3.546 | 0.74 | 0 |
26 | −3.6 | 3.278 | 1.17 | 1 |
27 | −3.0 | 3.482 | 0.88 | 1 |
28 | −4.4 | 3.452 | 0.83 | 0 |
29 | −5.0 | 3.601 | 0.93 | 1 |
30 | −7.1 | 2.996 | 2.76 | 0 |
31 | −4.3 | 3.521 | 1.20 | 1 |
32 | −5.8 | 3.457 | 1.08 | 1 |
Complex | Donor a | Acceptor | E(2) |
---|---|---|---|
17 | LP S | BD* S–S | 1.12 |
18 | LP S | BD* S–S | 1.08 |
19 | BD C–N | BD* S–S | 0.84 |
LP Se | BD* S–S | 0.22 | |
20 | LP S | BD* S–S | 0.94 |
21 | LP Se | BD* Se–Se | 3.62 |
22 | LP Se | BD* Se–Se | 2.70 |
23 | BD C–N | BD* Se–Se | 1.44 |
LP Se | BD* Se–Se | 0.60 | |
24 | LP Se | BD* Se–Se | 3.46 |
25 | LP S | BD* S–H | 0.36 |
26 | LP S | BD* S–F | 1.08 |
27 | LP S | BD* S–C | 0.54 |
28 | LP S | BD* S–C | 0.36 |
29 | LP Se | BD* Se–H | 0.78 |
30 | LP Se | BD* Se–F | 5.40 |
31 | LP Se | BD* Se–C | 1.44 |
32 | LP Se | BD* Se–C | 1.28 |
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Bauzá, A.; Frontera, A. Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study. Molecules 2018, 23, 699. https://doi.org/10.3390/molecules23030699
Bauzá A, Frontera A. Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study. Molecules. 2018; 23(3):699. https://doi.org/10.3390/molecules23030699
Chicago/Turabian StyleBauzá, Antonio, and Antonio Frontera. 2018. "Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study" Molecules 23, no. 3: 699. https://doi.org/10.3390/molecules23030699