Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues
Abstract
:1. Introduction
2. Results and Discussion
2.1. Complex O12a-H…Ow-H…O7a//O12b-H…Ow-H…O7b
2.2. Complexes O12a-H…Ow-H…O7a, O12b-H…Ow-H…O7b and O12a-H/H…O7a//O12b-H/H…O7b
2.3. Energy of Hydrogen Bonds
3. Materials and Methods
Crystal Structure and Computational Details
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Complex O12a-H…Ow-H…O7a//O12b-H…Ow-H…O7b | ||||
---|---|---|---|---|
Identification HBCP (Figure 5) | 50 | 59 | 17 | 43 |
Property at HBCP | O12a-H…Ow | Ow-H…O7a | O12b-H…Ow | Ow-H…O7b |
O-O length/Å crystal | 2.936 | 2.738 | 2.935 | 2.710 |
O…H length/Å crystal | 2.114 | 1.920 | 2.177 | 1.866 |
Electron density ρb, au | 0.0154 | 0.0239 | 0.0138 | 0.0270 |
ρb calculated according to [47] | 0.0170 | 0.0270 | 0.0146 | 0.0308 |
Laplacian of the electron density at HBCP, ∇2ρb, au | 0.0667 | 0.106 | 0.0616 | 0.118 |
HBCP…O length/ Å, r1 | 1.355 | 1.242 | 1.383 | 1.217 |
HBCP…H length/ Å, r2 | 0.759 | 0.679 | 0.795 | 0.650 |
r1+ r2 = rO…H length/Å | 2.114 | 1.921 | 2.178 | 1.867 |
/Å | 0.225 | 0.338 | 0.197 | 0.363 |
0.341 | 0.421 | 0.305 | 0.450 |
O12a-H…Ow-H…O7a | O12b-H…Ow-H…O7b | |||
---|---|---|---|---|
Property at HBCP | CP71 (CP50) O12a-H…Ow | CP74 (CP59) Ow-H…O7a | CP68 (CP17) O12b-H…Ow | CP71 (CP43) Ow-H…O7b |
Electron density ρb, au | 0.0152 | 0.0239 | 0.0137 | 0.0270 |
Laplacian of ρb, ∇2ρb, au | 0.0662 | 0.106 | 0.0610 | 0.119 |
HBCP…O length/Å, r1 | 1.353 | 1.243 | 1.381 | 1.218 |
HBCP…H length/Å, r2 | 0.761 | 0.679 | 0.797 | 0.650 |
r1+ r2 = O…H length/Å | 2.115 | 1.922 | 2.177 | 1.867 |
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Vázquez-Tato, M.P.; Seijas, J.A.; Meijide, F.; de Frutos, S.; Vázquez Tato, J. Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues. Int. J. Mol. Sci. 2023, 24, 5359. https://doi.org/10.3390/ijms24065359
Vázquez-Tato MP, Seijas JA, Meijide F, de Frutos S, Vázquez Tato J. Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues. International Journal of Molecular Sciences. 2023; 24(6):5359. https://doi.org/10.3390/ijms24065359
Chicago/Turabian StyleVázquez-Tato, María Pilar, Julio A. Seijas, Francisco Meijide, Santiago de Frutos, and José Vázquez Tato. 2023. "Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues" International Journal of Molecular Sciences 24, no. 6: 5359. https://doi.org/10.3390/ijms24065359