reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (dft) at b3lyp basis theory. the three-...

In this paper, we calculate the second virial coefficient for binary mixtures of Ar with CH4 and CO in order to evaluate the performance of equations of state (EOSs). The investigated EOSs are van der Waals (vdW), Redlich-Kwong (RK), Peng-Robinson (PR), Carnahan-Starling–van der Waals (CS-vdW) and Guggenheim-van der Waals (G-vdW) based on van der Waals model. In our work, we also use Dieterici ...

the one-dimensional model of lippincott and schroeder for hydrogen bond has been re-examined and it has been shown that o-h bond distance depends on repulsive van der waals and attractive electrostatic potentials.it has been shown that constant b in the van der waals repulsion potential is not transferable to all hydrogen bonds. the possibility of obtaining the semi-empircal parameters in the l...

Information on the structure, the rigidity and the intermolecular potential of molecular complexes is essential to our understanding of the physical and chemical properties of molecular complexes. In this work we would like to demonstrate that rotationally resolved U V spectroscopy provides precise new information on these topics. In particular, the structure and van der Waals bond length of be...

Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...

in this study a simple and general chemical association theory is introduced. the concept of infinite equilibrium model is re-examined and true mole fractions of associated species are calculated. the theory is applied to derive the distribution function of associated species. as a severe test the application of presented theory to the van der waals mixture model is introduced in order to perfo...

The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...

Scalar couplings between covalently bound nuclear spins are a ubiquitous feature in nuclear magnetic resonance (NMR) experiments, imparting valuable information to NMR spectra regarding molecular structure and conformation. Such couplings arise due to a second-order hyperfine interaction, and, in principle, the same mechanism should lead to scalar couplings between nuclear spins in unbound van ...

A mixing rule for the mixtures of hard-spheres is presented which can be reduced to the standard van der Waals mixing rule at low densities. The effectiveness of the mixing rule for the size and energy parameters of lennard-Jones fluid are examined by combining them with an equation of state to calculate thermodynamic properties. The results of calculation are compared with the molecular dy...

The bonding situation in mercury-alkali diatomics HgA ((2)Sigma(+)) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated D(e) values can be explained on the basis of a 3-electron 2...