Search results for "Intermolecular interaction"
showing 10 items of 32 documents
Visualizing Solubilization by a Realistic Particle Model in Chemistry Education
2019
An application for the visualization of the mixing process of two different types of structureless interacting particles is presented. The application allows to demonstrate on a qualitative basis, as well as by quantitatively monitoring the time evolution of the fractions of aggregates of different sizes, that the formation of a homogeneous mixture is the result of favorable solute-solvent interactions as well as by temperature. It is suggested that, along with the use of suitable macroscopic examples, visualizations by the present application are useful in elucidating concepts related to miscibility/solubility. The application is based on a two-dimensional realistic dynamic model where ato…
Unprecedented multi-stable spin crossover molecular material with two thermal memory channels.
2013
et al.
On the nature of interactions in the F2 OXe(…) NCCH3 complex: Is there the Xe(IV)N bond?
2016
Nature of the bonding in isolated XeOF2 molecule and F2 OXe(…) NCCH3 complexes have been studied in the gas phase (0 K) using Quantum Chemical Topology methods. The wave functions have been approximated at the MP2 and DFT levels of calculations, using the APFD, B3LYP, M062X, and B2PLYP functionals with the GD3 dispersion correction. The nature of the formal XeO bond in the XeOF2 monomer depends on the basis set used (all-electron vs. the ecp-28 approximation for Xe). Within the all-electron basis set approach the bond is represented by two bonding attractors, Vi = 1,2 (Xe,O), with total population of about 1.06e and highly delocalized electron density in both bonding basins. No bonding bas…
Experimental and theoretical NMR studies of interaction between phenylalanine derivative and egg yolk lecithin
2014
The interaction of phenylalanine diamide (Ac-Phe-NHMe) with egg yolk lecithin (EYL) in chloroform was studied by 1H and 13C NMR. Six complexes EYL–Ac-Phe-NHMe, stabilized by N–H···O or/and C–H···O hydrogen bonds, were optimized at M06-2X/6-31G(d,p) level. The assignment of EYL and Ac-Phe-NHMe NMR signals was supported using GIAO (gauge including atomic orbital) NMR calculations at VSXC and B3LYP level of theory combined with STO-3Gmag basis set. Results of our study indicate that the interaction of peptides with lecithin occurs mainly in the polar ‘head’ of the lecithin. Additionally, the most probable lecithin site of H-bond interaction with Ac-Phe-NHMe is the negatively charged oxygen in …
Synthesis and Solid-State X-ray Structure of the Mononuclear Palladium(II) Complex Based on 1,2,3-Triazole Ligand
2022
Herein, we described the synthesis and X-ray crystal structure of the new [Pd(3)2Cl2] complex with 1,2,3-triazole-based ligand (3). In the unit cell, there are two [Pd(3)2Cl2] molecules, and the asymmetric unit comprised half of this formula due to the presence of an inversion symmetry element at the Pd(II) center. The monoclinic unit cell volume is 1327.85(6) Å3, with crystal parameters of a = 10.7712(2) Å, b = 6.8500(2) Å, and c = 18.2136(6) Å, while β = 98.851(2)°. The structure comprised two trans triazole ligand units coordinated to the Pd(II) ion via one of the N-atoms of the triazole moiety. In addition, the Pd(II) is further coordinated with two tran…
A noncentrosymmetric crystal structure of a zwitterionic compound, pyridinium 5,7-dihydro-5,7-dioxo-6H-cyclopenta[b]pyridin-6-ylide, realized by weak…
2009
Abstract Crystal structures of pyridinium 1,3-dihydro-1,3-dioxo-2 H -inden-2-ylide (PI) of a zwitterionic molecule and its nitrogen substituted compounds, 4N-PI and 5N-PI, were solved with X-ray diffraction analyses. Whereas PI and 5N-PI showed centrosymmetric crystal structures, 4N-PI demonstrated a noncentrosymmetric crystal structure where all the molecules orient to almost the same direction. To elucidate the stability of such a polarized structure, we examined interatomic close contacts among the nearest neighbor molecules in the crystals and calculated intermolecular interaction energies with relation to those contacts. As a result, the noncentrosymmetric crystal structure of 4N-PI tu…
Brownian dynamics simulation of grafted polymer brushes
1995
We present results of computer simulations by the method of Brownian dynamics of polymeric brushes attached to impenetrable planes. For testing both model and method we have used one polymer brush attached to a repulsive plane and compare some results with Monte Carlo results of Lai and Binder on the bond fluctuation model. We have also studied two polymeric brushes attached to two parallel planes at different distances between planes, and investigate the interplay between the interpenetration of the brushes and the configurational properties of the grafted chains.
Interactions of α-tocopherol with biomembrane models: Binding to dry lecithin reversed micelles
2005
Abstract The state of α-tocopherol (Vitamin E) in solutions of dry lecithin reversed micelles dispersed in an apolar medium has been investigated as a function of the Vitamin E to surfactant molar ratio (RVE) at fixed surfactant concentration by FT-IR, 1H NMR and SAXS with the aim to emphasize the role played by anisotropic intermolecular interactions and confinement effects as driving forces of its partitioning between apolar bulk solvent and polar nanodomains and of mutual Vitamin E/reversed micelle effects. It has been found that its binding strength to reversed micelles, triggered by steric and orientational constrains, is mainly regulated by specific interactions between the hydrophili…
Study of the benzene⋅N2 intermolecular potential-energy surface
2003
The intermolecular potential-energy surface pertaining to the interaction between benzene and N2 is investigated theoretically and experimentally. Accurate intermolecular interaction energies are evaluated for the benzene–N2 van der Waals complex using the coupled cluster singles and doubles including connected triples [CCSD(T)] method and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. After fitting the energies to an analytic function, the intermolecular Schrödinger equation is solved to yield energies, rotational constants, and Raman-scattering coefficients for the lowest intermolecular levels of several benzene–N2 isotopomers. Experimentally, intermolecula…