pKa predictions of some aniline derivatives by ab initio calculations

pka predictions of some aniline derivatives by ab initio calculations

: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...

Ab Initio Calculations on Some C3SiH4 Isomers

Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems

The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

Ab initio calculations of scytonemin derivatives of relevance to extremophile characterization by Raman spectroscopy.

The recognition that scytonemin, the radiation protectant pigment produced by extremophilic cyanobacterial colonies in stressed terrestrial environments, is a key biomarker for extinct or extant life preserved in geological scenarios is critically important for the detection of life signatures by remote analytical instrumentation on planetary surfaces and subsurfaces. The ExoMars mission to see...