TY - JOUR
T1 - Generalized zero-order molecular connectivity index
T2 - Enthalpies of crystalline aquo and ammino complexes in QSPR modeling
AU - Toropov, A. A.
AU - Toropova, A. P.
AU - Voropaeva, N. L.
AU - Ruban, I. N.
AU - Rashidova, S. Sh
PY - 1998/8
Y1 - 1998/8
N2 - The QSPR model of the enthalpies of formation from elements is suggested for a large group of the crystalline (T= 18°C) aquo and ammino complexes of the type [MLx]Haly. Statistical characteristics obtained for the one-parameter correlation relationship through the optimization of the so- called correlation weights of the local invariants of a molecular graph are as follows: r = 0.9992, s = 26 kJ/mol, and F = 37030 for the learning sample with n = 60; r = 0.9940, s = 66 kJ/mol, and F = 4640 for the control sample with n = 58.
AB - The QSPR model of the enthalpies of formation from elements is suggested for a large group of the crystalline (T= 18°C) aquo and ammino complexes of the type [MLx]Haly. Statistical characteristics obtained for the one-parameter correlation relationship through the optimization of the so- called correlation weights of the local invariants of a molecular graph are as follows: r = 0.9992, s = 26 kJ/mol, and F = 37030 for the learning sample with n = 60; r = 0.9940, s = 66 kJ/mol, and F = 4640 for the control sample with n = 58.
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M3 - Article
AN - SCOPUS:1842754115
VL - 24
SP - 525
EP - 529
JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
SN - 1070-3284
IS - 8
ER -