A number of properties of interatomic surfaces, as defined by the quantum theory of atoms in molecules (QTAIM), are calculated for approximately 50 molecules. These integrated surface properties are then tested for their ability to correlate and predict bond energies from MP2 atomisation energies. Three surface properties, each with units of energy, are found to show strong correlations with bo...

the do1(18c6)fi (mwli. na. k and i 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.the b3lyp/6-3i+g(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). by the aid of fundamental physical theor...

Physical properties of over 8000 intramolecular hydrogen bonds (iHBs), including 2901 ones of the types OH···O, OH···N, NH···O and OH···C, in 4244 conformers of the DNA-related molecules (four canonical 2'-deoxyribonucleotides, 1,2-dideoxyribose-5-phosphate, and 2-deoxy-D-ribose in its furanose, pyranose and linear forms) have been investigated using quantum theory of atoms in molecules (QTAIM)...

the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

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...

in this paper, we introduce the concept of dynamical distance on a nuclear con-guration space. we partition the nuclear conguration space into disjoint classes. this clas-sication coincides with the classical partitioning of molecular systems via the concept ofconjugacy of dynamical systems. it gives a quantitative criterion to distinguish dierentmolecular structures.

dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...