Estimation of stability of coordination compounds by using topological indices

Degree-Based Topological Indices

“…18,19,[170][171][172][173][174][175][176][177][178][179] In contrast to this, not many mathematical results have been obtained. 20,[180][181][182][183] If the exponent λ in Equation (13) is chosen to be different than -0.5, then we arrive at an infinite class of topological indices of the form…”

Prediction of stability constants of coordination compounds from their molecular graphs

“…Exact structure of the complex in solution is not known; it could be generally denoted as (H 2 O) n ML or (H 2 O) n ML 2 , where n may be anything from 0 to maximal coordination number (Figure 1). However, more chemically sound structures (graphs) gave better correlations: L < ML < ML aq ≈ ML cor [15]. An another approach to proper graph of coordination compounds is based on the segmentation of molecule (graph) to its fragments (subgraphs).…”

Estimation of Stability Constants of Coordination Compounds using Models Based on Topological Indices

“…To estimate stability constants of coordination compounds with the graph-theoretical method, we would usually use univariate linear regression with (28) A similar way to develop a multivariate function was tested on Cu(II) and Ni(II) chelates with dipeptides (32) and higher peptides (from tripeptides to pentapeptides) (33). The graph of a molecule was divided into subgraphs, each representing one chelate ring.…”

“…Values of log K 1 for Cu(II) chelates with naturally occurring amino acids were correlated to the respective connectivity indices, yielding S.E. cv about 0.11 (28). Moreover, we did correlations on sets consisting of complexes of both Cu 2+ and Ni 2+ by introducing indicator variable, i.e.…”