Ab initio computations have been performed on aniline and N-methylaniline using standard STO-3G orbitals to analyze the inversion barrier and the degree of non planarity in the two molecules. Our analysis indicates that the lowering of thei barrier in N-methyl-aniline with respect to aniline is...
select article Unveiling the photostability of the molecule of colour shikonin: From solution to the solid state Research articleOpen access Unveiling the photostability of the molecule of colour shikonin: From solution to the solid state C.M. Pinto, C. Clementi, F. Sabatini, I. Degano, ... ...
For this Ramachandran plot study is used to display the distribution of torsional angles in a protein structure. The pharmaceutical quality of the 4C4MBP molecule, the drug-likeness property was studied. Molecular docking technique is used to check the biological activity of the molecule with the ...
Model structures for the study of acylated phloroglucinols and computational study of the caespitate molecule Mammino, LilianaKabanda, Mwadham M. 39-52 Theoretical study on intermolecular interactions of 2,4-dinitroimidazole with methanol Cao, DuanlinRen, FudeWang, JianlongWang, Wenliang ...
The third molecule weakly interacts with the other two in liquid toluene, aniline and benzaldehyde. In liquid nitrobenzene, the parallel dipole–dipole interaction of the third molecule with another one is present in the coplanar form. The substituent effect on the liquid structures is discussed....
1.Finally,the ageing mechanisms of silicone rubber foam materials were deduced from some analyses,not only the molecule chain structure changes of silicone rubber during thermal-oxydative process,but also the cellular.从理论上分析了硅橡胶主链结构在热氧老化过程中的变化,并结合硅橡胶泡沫材料的微观泡孔...
Learn about phenol and its structure. Know phenol, understand its functional group and health implications, and what phenol is used for, also see...
Answer to: Draw the structure of the product in the following reaction of aniline with CH3Cl in the presence of AlCl3. Be sure to show formal...
The harmonic force field of SiFCl was derived from the centrifugal distortion constants and the inertial defects determined for both isotopic species and was used to calculate the vibrational frequencies of the molecule. The average structure in the ground vibrational state was determined to be rz(...
In addition, a molecular dynamics simulation was performed to optimize the inhibitor molecule equilibrium configurations at the Fe surface. From the experimental results, the sequence of the effectiveness of the studied inhibitors was validated through theoretical calculations. select article Dehydration-...