The encapsulation of nucleobases inside CB7 has gained prominence due to its use as anticancer and antiviral drugs. With this respect, the nonconvalent interactions existing in encapsulated cavity have been analyzed employing dispersion corrected density functional theory. CBn ability encapsulate two guest molecules when they are aligned parallel configuration. computed association energy using two- three-body correction method at B3LYP-D3 level is close experimental estimate. DFs essential...

The inclusion complex formation ability between CB[n] (n = 6-9) and Pt-drugs (oxaliplatin, nedaplatin, carboplatin, cisplatin) in gas phase as well water phases has been investigated using the density functional theory. results reveal existence of several stable complexes aqueous solution with high solvation energies compared to guest host molecule. It shown that CB[6] resulted structural change CB[6], calculated deformation being higher for complexes. are stabilized by hydrogen bonding...

Abstract DFT and TDDFT calculations at the level of PBE0/6‐31G(d)/6‐31+G(d) were performed systematically on seven porphyrins with symmetrical meso‐substitutents. Our results show that planarity free base porphyrin (BP) are affected by introduction substitutents meso‐position ring. Geometrical studies electron‐withdrawing groups brings about in‐plane deformation in ring, whereas bulky make an out‐of‐plane deformation. However, FMO's diagram shows alter degeneracy HOMO −1 orbtial. Up...

The structure, stability, adsorption, and dissociation of H 2 on nickel clusters doped with late transition metals were investigated using density functional theory the BP86 functional. Molecular hydrogen physisorption occurred at a vertex atom low coordination number. Charge transfer between molecule stabilized physisorption. chemisorption bridge sites, without any structural or spin change clusters. Among pentamer clusters, Cd, Zn, Au had lowest energies, while Ir Pt higher energies for...

The study on the absorption of toxic gases such as mustard gas by organic host is essential to development inexpensive detection and decontamination equipments. Using quantum chemical methods, we propose cucurbituril an effective capture gas. It was found that stable complexes are formed with inclusion molecules inside cavity, compared lateral exterior interactions. Oxygen has a comparable binding energy sulfur hence can be used during experimental investigation. Additionally, complex...

An N‐heterocyclic carbene catalyzed benzylic C sp³ –H bond activation of alkylarenes and N ‐benzylamines under metal‐free conditions was developed. This organocatalyzed oxidative transformation afforded the corresponding carbonyl derivatives in good to excellent yields. A variety were tolerated optimized reaction conditions. The established method further extended synthesis biologically important 3 H ‐quinazolin‐4‐ones For example, NPS 53574, a potent calcium receptor antagonist,...

Abstract The mechanism of oxygenation organic sulfide by oxo(salen)chromium(V) complexes has been studied experimentally and the density functional theory (DFT) method. Spectral studies show DMSO ligands bind with Cr center oxidant adduct formed was responsible for reaction. reaction first order respect to substrate. Hammett plot shows formation positive charge over sulfur atom development negative in transition state (TS). For substrate ρ values are range from −1.5 −1.8. geometry correctly...

Stacking of the metal complex [(5,6-dimethyl-1,10-phenanthroline)(1S,2S-diaminocyclohexane)platinum(ii)]2+ (56MESS) onto surface two different fullerenes, a carbon nanotube (CNT), and C60-buckyball was examined. The forms supramolecular with multi-walled CNTs but not buckyballs. Binding 56MESS to is highly efficient (90 %) can be further stabilized by addition surfactant, pluronic F-127, which resulted in loading efficiency 95 %. Molecular modelling shows that binding CNT supported large...

We have carried out a density functional theory study on the Σ3 (111) silicon grain boundary, and calculated impurity effect of Ni, Fe, Cu, Cr atoms doped near boundary at both interstitial substitutional sites. The segregation energy for impurities follows order Fe greater than site site. values were positive, indicating that is not favored in boundaries. When metal placed site, new state fundamental gap was observed states, band reduced, which may an solar cell performance. magnetic...

Abstract The formation of host‐guest between piperine and cucurbit[ n ]uril (n=6,7) molecules were studied using experimental density functional theory (DFT) calculations. complexation was monitored UV‐Visible isothermal calorimetric (ITC) methods. obtained Jobs plot indicate the 1:1 complex. ITC analysis shows a moderate binding guest to host molecules. enthalpy free energy negative indicating facile inclusion complex at room temperature. DFT studies confirm stable complexes. In with...

The adsorption of 5-fluorouracil (5FU) on Watson–Crick (WC) base pairs and Hoogsteen (HT) has been studied using the dispersion-corrected density functional theory (DFT). adsorption, binding energy, thermochemistry for drug 5FU WC HT were determined. most stable geometries near planar geometry, a higher preference than pairs. energies nucleobase are consistently pristine pairs, indicating that pair cleavage is less likely during drug. enthalpy change formation 5FU–DNA 5FU–nucleobases...