Enaminones are chemical compounds consisting of an amino group (−N=) linked through a C=C to a C=O group. In this research, four various enaminone structures were theoretically optimized. These enaminone structures have been studied for substituent effect on hydrogen bond, method and basic set effects on the geometrical parameters, vibrational frequencies and etc. Drawing molecular structures a...

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

Quantum-chemical modeling of the mechanism interaction between propargyl chloride and potassium 1,3-propanedithiolate in hydrazine hydrate–KOH system was carried out using combined approach CCSD(T)/6-31+G*//B3LYP/6-311++G**. The elementary stages reaction, possible intermediates transition states are established

The results are reported of a theoretical study of the addition of small nucleophiles Nu(-) (HO(-), F(-)) to phenylboronic acid Ph-B(OH)(2) and of the stability of the resulting complexes [Ph-B(OH)(2)Nu](-) with regard to Ph-B heterolysis [Ph-B(OH)(2)Nu](-) --> Ph(-) + B(OH)(2)Nu as well as Nu(-)/Ph(-) substitution [Ph-B(OH)(2)Nu](-) + Nu(-) --> Ph(-) + [B(OH)(2)Nu(2)](-). These reactions are o...

to get a mole of a gas, it is necessary to calculate the intermolecular interaction. theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. the intermolecular potential energy surface in the mixtures of ch4-h2cogases from ab initio calculations has been explored. in ab initio calculations the basis setsuperposition error (...

Peptidic foldamers have recently emerged as a novel class of artificial oligomers with properties and structural diversity similar to that of natural peptides, but possessing additional interesting features granting them great potential for applications in fields from nanotechnology to pharmaceuticals. Among these, foldamers containing 1,4- and 1,5-substitued triazole amino acids are easily pre...