Electron distribution and chemical bonding in M3(XO4)2 molecules (M = Mg, Cu; X = P, V) as determined by Ab initio calculations

Topological analysis of the bonding in [Ru5(μ4-C2)L(CO)13] and [Ru4(μ4-C2)L(CO)10] complexes (L = (μ-SMe)(μ-PPh2)2)

“…Molecular graph of the Ru 5 C 2 moiety (a) and molecular graph of the Ru 4 C 2 moiety (b).According to the sign of the total electron energy density H(r c ) at BCP, Espinosa et al divided the atomic interaction into three classes[25][26][27][28][29]: class I that corresponds to pure closed-shell interactions (ρ(r) < 0.07, ∇ 2 ρ(r) > 0, H(r c ) > 0, |V|/G < 1) and class III that corresponds to pure covalent interactions (ρ(r) > 0.15, ∇ 2 ρ(r) < 0, H(r c ) < 0, |V|/G > 2); class II is related to intermediate interactions (0.07 < ρ(r) < 0.15, ∇ 2 ρ(r) < 0, H(r c ) < 0, 1 < |V|/G < 2).…”

Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complex Di-µ-benzoato-bis [benzoatodipyridine-cobalt (II)]

“…et al divided the atomic interaction into three categories according to the Potential energy V(r), sign of the Total electron energy density H (r), and the Lagrangian kinetic energy G(r)[38][39][40][41][42]. The first class represents the pure covalent interaction (ρ (r) > 0.15, ∇ 2 ρ (r) < 0, H (r) < 0, | V | / G > 2).…”

COMPARATIVE STUDY OF THE LANTHANIDE (Ln) AND ACTINIDE (An) TRIFLATE COMPLEXES M(OTf)n

“…The structural arrangement of lanthanide and actinide triflates M(OTf) 4 . The main objective of this theoretical approach is to provide informations on the structural properties of M(OTf) 4 (M = La, Ce, Lu, Th, U and Pu), especially for Ce(OTf) 4 , Th(OTf) 4 and U(OTf) 4 , where the X-ray structure determination was not performed [34][35][36].…”