Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Conformational Study of Ligands 1–3
2.2. Modeling Study of Complexes of Ligands 1–3 with Hg2+ and Pb2+ Metal Ions
3. Materials and Methods
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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ΔE [kcal mol−1] | % | d [Å] [a] | τ1 [°] [b] | τ2 [°] [c] | τ3 [°] [d] | τ4 [°] [e] | τ5 [°] [f] | τ6 [°] [g] | |
---|---|---|---|---|---|---|---|---|---|
1A | 0.00 | 27.5 | 6.81 | −178 | −119 | −177 | 178 | 120 | −177 |
1B | 0.34 | 15.4 | 5.89 | 177 | −119 | −176 | −66 | 127 | 177 |
1C | 0.36 | 15.0 | 5.63 | 179 | 119 | 177 | −73 | −7 | −177 |
1D | 0.39 | 14.3 | 4.33 | 179 | −127 | 67 | 67 | −128 | −176 |
1E | 0.40 | 14.1 | 5.87 | 177 | 126 | −66 | −176 | −119 | 177 |
1F | 0.53 | 11.2 | 6.28 | 177 | 118 | 66 | 173 | 121 | 178 |
others | / | 2.0 | / | / | / | / | / | / | / |
ΔE [kcal mol−1] | % | d [Å] [a] | τ1 [°] [b] | τ2 [°] [c] | τ3 [°] [d] | τ4 [°] [e] | τ5 [°] [f] | τ6 [°] [g] | τ7 [°] [h] | |
---|---|---|---|---|---|---|---|---|---|---|
2A | 0.00 | 45.4 | 6.24 | −180 | 121 | 176 | 179 | −177 | −122 | 180 |
2B | 0.23 | 30.5 | 5.44 | 180 | −121 | −176 | 179 | 67 | −126 | −179 |
2C | 0.65 | 15.1 | 5.40 | −180 | 121 | 177 | 178 | 64 | 123 | 180 |
2D | 1.53 | 3.4 | 4.80 | 180 | −122 | 179 | 65 | 61 | 123 | 180 |
others | / | 6 | / | / | / | / | / | / | / | / |
ΔE [kcal mol−1] | % | τ1 [°] [a] | τ2 [°] [b] | τ3 [°] [c] | τ4 [°] [d] | τ5 [°] [e] | τ6 [°] [f] | τ7 [°] [g] | τ8 [°] [h] | τ9 [°] [i] | τ10 [°] [l] | τ11 [°] [m] | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3A | 0.00 | 66.4 | 180 | −123 | 69 | 180 | 180 | −70 | 179 | 179 | 175 | 124 | 180 |
3B | 0.55 | 26.1 | 180 | −124 | −175 | −179 | 180 | −70 | 180 | 180 | 176 | 124 | 180 |
3C | 1.35 | 6.9 | 180 | −124 | −175 | −179 | 180 | 180 | 180 | 180 | 175 | 125 | 180 |
others | / | 0.6 | / | / | / | / | / | / | / | / | / | / | / |
Name | ΔE (kcal/mol) |
---|---|
CPX_1D_Hg2+ | 0.00 |
CPX_1D_Pb2+ | 0.00 |
CPX_2C_Hg2+ | 2.38 |
CPX_2D_Hg2+ | 0.00 |
CPX_2NEW_Pb2+ | 0.00 |
CPX_2D_Pb2+ | 2.38 |
CPX_3A_Hg2+ | 7.90 |
CPX_3B_Hg2+ | 8.24 |
CPX_3D_Hg2+ | 0.00 |
CPX_3A_Pb2+ | >20 |
CPX_3B_Pb2+ | >20 |
CPX_3D_Pb2+ | 0.00 |
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Chiacchio, M.A.; Campisi, A.; Iannazzo, D.; Giofrè, S.V.; Legnani, L. Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study. Int. J. Mol. Sci. 2024, 25, 4159. https://doi.org/10.3390/ijms25084159
Chiacchio MA, Campisi A, Iannazzo D, Giofrè SV, Legnani L. Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study. International Journal of Molecular Sciences. 2024; 25(8):4159. https://doi.org/10.3390/ijms25084159
Chicago/Turabian StyleChiacchio, Maria Assunta, Agata Campisi, Daniela Iannazzo, Salvatore V. Giofrè, and Laura Legnani. 2024. "Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study" International Journal of Molecular Sciences 25, no. 8: 4159. https://doi.org/10.3390/ijms25084159