The diuranium(III) compound [UN''2]2(μ-η(6):η(6)-C6H6) (N''=N(SiMe3)2) has been studied using variable, high-pressure single-crystal X-ray crystallography, and density functional theory . In this compound, the low-coordinate metal cations are coupled through π- and δ-symmetric arene overlap and show close metal-CH contacts with the flexible methyl CH groups of the sterically encumbered amido li...

the x-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar hansen-coppens formalism refinement through high resolution x-ray diffraction data at 100(1) k. the molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (qtaim) studies. the topological properties of the covalent bonds and of...

We show that the use of the quantum theory of atoms in molecules (QTAIM) in electronically excited states allows expanding the knowledge that the molecular orbital (MO) framework provides about electronic rearrangements. Despite that historical prejudice seemed to preclude the use of QTAIM beyond the electronic ground state, this paper evidences that QTAIM is versatile enough to deal with excit...

A assistência da deslocalização de elétrons sigma ou assistência anquimérica dos elétrons sigma explica grandes diferenças de velocidade na solvólise de 2-exoe 2-endo-norbornilp-bromobenzenosulfonatos. Este estudo foi anteriormente analisado pela teoria dos orbitais moleculares em fase gás. Ao revisitar este antigo problema a partir da teoria quântica de átomos em moléculas (QTAIM), novas infor...

A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T(c)) is computed using the density-functional theory virial relation. Based on our calc...

The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an unusual C-F···H-O hydrogen-bond and in...

Topological analysis has been performed on the total electron density of the two forms of Ozonemolecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. While these concepts have been completely discussed usingclassical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules(QTAIM). Because the D3...

Four series of hydrogen bonded complexes of formamide and substituted benzoic acids and benzoates were studied in the light of substituent effect on intermolecular interactions. The analysis based on energy of interaction, geometry, QTAIM-derived properties of hydrogen bond critical point and energy of hydrogen bonds were made and discussed. The opposite effect of the substituent on hydrogen bo...

The bonding in monomeric and dimeric molecular compounds of Cr, Mo, W and U is explored using the Quantum Theory of Atoms-in-Molecules (QTAIM). The metal-ligand and metal-metal bond critical point properties ρb, ∇(2)ρb and Hb, and also the bond delocalisation indices δ(A, B), are correlated with the data from previous Ziegler-Rauk energy decomposition studies of the same systems. For M2X6 (M = ...