In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

Intermolecular kinetic-energy operators are derived ~in the rigid monomer approximation! for solute–solventn clusters of the type B–An , where B is a molecule and A is either an atom or a molecule. The operators are obtained for a body-fixed frame embedded in the B moiety and parallel to the principal axes of that species. They are expressed in terms of intermolecular coordinates that represent...

mp2 calculations with cc-pvtz basis set were used to analyze intermolecular interactions in f3cx···yli···nccn and f3cx···nccn···liy triads (x = cl, br; y = cn, nc) which are connected via halogen and lithium bonds. those complexes with the role of liy as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kj mol-1. those complexes with simult...

Various characteristics of mesomorphism can be explained using intermolecular interactions between a pair of liquid crystalline molecules. The intermolecular interactions have been calculated considering multipole-multicentere expansion method and modified by second order perturbation treatments. For calculation of multipole i.e. charge, dipole, etc. at each atomic center of molecules, para-but...

Intermolecular connections play a crucial role in biology (recognition, signalling, binding), in physics (material cohesion) and in chemistry ((supra)molecular engineering). While a phenomenological thermodynamic free-energy approach for modelling self-assemblies is now at hand, a more satisfying description based on the chemically-intuitive enthalpic and entropic contributions remains elusive....

The Gibbs ensemble algorithm is implemented to determine the vapour-liquid phase coexistence of a pure fluid interacting via a two-body Lennard-Jones + three-body Axilrod-Teller potential. The contribution of both two-body and three-body interactions are calculated exactly. The results are compared with both experiment and two-body only simulation data. The position of the vapour branch of the ...

“Molecular mechanics”-large-scale computer modeling of molecular structure and function-has become one of the most rapidly expanding activities in chemistry and biology. As increasing numbers of scientists turn to these semiempirical computer codes in order to design new drugs, catalysts, artificial enzymes, etc., our incomplete knowledge of the. “weak interactions” of chemistry-van der Waals f...

The detailing of the intermolecular interactions in dense solid oxygen is essential for an understanding of the rich polymorphism and remarkable properties of this element at high pressure. Synchrotron inelastic x-ray scattering measurements of oxygen K-edge excitations to 38 GPa reveal changes in electronic structure and bonding on compression of the molecular solid. The measurements show that...

Two-dimensional fifth-order Raman spectroscopy has the ability to probe nonlinear interactions between well defined vibrational motions in liquids. It can reveal the nonlinear dependence of the molecular polarizability on vibrational coordinates, intermolecular interaction-induced effects, and anharmonic couplings between modes. We use this technique to probe these interactions at an intramolec...