The observation that some properties attributed to atoms and functional groups are transferable from one molecule to another has played a key role in the development of chemistry. This observation provides a basis for group additivity schemes and is exemplified by the constancy of group contributions to thermodynamic and spectroscopic properties. But what is the electronic basis of this empiric...

The topological diversity of sets of isomers of water clusters (W = H2O)n, 7 ≤ n ≤ 10, is analyzed employing the scalar fields of total electronic charge density ρ(r) and the molecular electrostatic potential (MESP). The features uncovered by the MESP are shown to be complementary to those revealed by the theory of atoms in molecules (QTAIM) analysis. The MESP is known to exhibit the electron l...

The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA). asterisk (∗) emphasizes the existence bond critical point (BCP) on interaction question. Data from fully optimized structures correspond to interactions. originates those perturbed generated using coordinates...

Vibrational modes ascribed to the stretching of X-H bonds from donor monomers (HXdonor) in complexes presenting hydrogen bonds (HF···HF, HCl···HCl, HCN···HCN, HNC···HNC, HCN···HF, HF···HCl and H2O···HF) exhibit large (4 to 7 times) infrared intensity increments during complexation according to CCSD/cc-pVQZ-mod calculations. These intensity increases are explained by the charge-charge flux-dipol...

В рамках квантовой теории атомов в молекуле (QTAIM) рассчитаны характеристики электронной плотности молекулах гомологического ряда CH(CH)C≡C(CH)CH. Установлено, что влияние группы C≡C распространяется на две ближайшие метиленовые группы. In the framework of quantum theory atoms in a molecule (QTAIM), parameters electron density molecules homologous series CH(CH)C≡C(CH)CH are compute. It was fou...

In this work, we have studied the microsolvation of phenol in water. We started by identifying initial configurations phenol-water clusters using classical molecular dynamics. The are optimised at ωB97XD/aug-cc-pVDZ level theory. To understand interaction between and solvating water molecules, performed a quantum theory atoms molecules (QTAIM) analysis. results show that structures similar to t...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...