QSPR Modeling of Stability of Complexes of Adenosine Phosphate Derivatives with Metals Absent from the Complexes of the Teaching Access
Tóm tắt
A descriptor calculated from correlation weights of the main quantum number, orbital quantum number, number of electrons on the atomic orbital, and Morgan degrees of the second-order vertices in the graph of atomic orbitals (GAO) was proposed. Using the optimization of correlation weights (OCW) of the listed local invariants of GAO, their values were found at which the correlation coefficient between the descriptor and stability constants is maximum for teaching accesses. The quality of models of stability constants of the complexes were verified by reference accesses. The results of the series of OCW experiments show that the proposed approach allows one to predict the stability constants of the Ca2+, Cu2+, and Zn2+complexes with adenosine phosphate derivatives using teaching accesses containing no complexes of these metals.
Tài liệu tham khảo
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