N-Cyclohexyl-2,4,4-trimethyl-2,3,4,5-tetrahydro-1H-benzo[b][1,5]diazepine-2-carboxamide (5) was synthesized using an efficient, highly recyclable and eco-friendly catalyst heteropolyacid/triethoxysilyl)propyl]isonicotinamide (HPA/TPI-Fe3O4 nanoparticles) in one-pot. The compound 5 was characterized by FT-IR,1H NMR, 13C NMR, mass spectra, and elemental analysis. The theoretical calculations on 5...

Molecular level insight into the interaction between volatile organic compounds (VOCs) and aerosols is crucial for improvement of atmospheric chemistry models. In this paper, the interaction between adsorbed toluene, one of the most significant VOCs in the urban atmosphere, and the aqueous surface of aerosols was studied by means of combined molecular dynamics simulations and ab initio quantum ...

The aim of the study was to synthesize 4-Coumarinyl-4-nitrobenzoate and detect its experimental theoretical properties. synthesized using by nucleophilic adduction-separation reaction aroyl compounds. In this context 4-coumarinyl 4-nitrobenzoate compound has been characterized both experimentally theoretically quantum chemical calculations spectral techniques. Quantum such as molecular geometry...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

Accurate structure factors have been measured for the two known conformational polymorphs (A and B) of famotidine up to a maximum resolution of sin(theta)/lambda = 1.2 A(-1) at 100 K using a conventional X-ray source and a CCD-based diffractometer. The experimental electron-density distribution was modelled using a multipole model and the interatomic interactions were analysed following the ato...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...

Molecular surfaces at atomic and subatomic scales are inherently ill-defined. In many computational chemistry problems, interfaces are better represented as volumetric regions than as discrete surfaces. The geometry of this interface is largely defined by electron density and electrostatic potential fields. While experimental measurements such as chemical bond and Van der Waals radii do not dir...

Using molecular dynamics simulations, we explore geometric and physical factors contributing to calculated electrostatic fields at the binding surface of the GTPase Ras with a spectroscopically labeled variant of a downstream effector, the Ras-binding domain of Ral guanine nucleotide dissociation stimulator (RalGDS). A related system (differing by mutation of one amino acid) has been studied in...

Introduction: The surface of the Moon, like any object in a plasma, charges to an electrostatic potential that minimizes the total incident current [1]. The charging currents come from four main sources: photoemission of electrons (Jph), plasma electrons (Je), plasma ions (Ji), and secondary electrons (Jsec). (Jsec arises primarily from surface ionization by plasma electrons.) The lunar dayside...

In Computer-Aided-Drug-Design (CADD), the electrostatic interactions contribute strongly to the interaction between the drug-molecule and the target. Further, the Coulomb term is crucial for calculating the electrostatic contribution to the solvation energy. In spite of this, conventional Force Fields use the obsolete physical concept of point-monopoles (net atomic charges) and thus, are not ab...