Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies.

Context: The structural, electronic, and nonlinear optical properties of Verdoocridone A (Ver A) and B (Ver B) are examined theoretically in this study. The results showed that Ver A and B exhibit good electronic properties and can be used as new materials in NLO applications. According to their maximum absorption wavelength, Ver A (λ = 313 nm) enables production of vitamin D, while Ver B (λ = 319.

DFT investigation of temozolomide drug delivery by pure and boron doped C fullerene-like nanocages.

In this paper, the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method is used to probe the adsorption ability of pure and boron doped C toward the temozolomide (TMZ) anticancer drug. The study is conducted in both gas and aqueous phases. The positive values of the Gibbs free energy of formation (12.

Hydrothermal carbonization of vegetable-tanned leather shavings (HTC-VTS) for environmental remediation: optimization of process conditions.

Herein, the response surface methodology (RSM) has been used to study simultaneously the effects of carbonization temperature, residence time and moisture content on the activated hydrochar preparation-based vegetable-tanned leather shavings (VTS) using hydrothermal carbonization method (HTC). Owing to the desirability chosen, three responses were analysed, namely: the hydrochar yield, iodine and methylene blue numbers. The analysis of experimental results revealed that the hydrochar yield was decreased with increase in carbonization temperature which led to micropores formation inside the hydrochar network.

Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by AlN and BN fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights.

DeThe adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of BN and AlN fullerene-like nanocages (FLNs) is probed herein via DFT/M06-2X/6-311G(d,p) level of theory. It came out from the study that all FLN@X-AP states investigated are spontaneously formed. Moreover, topological analysis demonstrated that the boron nitride FLN can strongly adsorbed the APs through B-N covalent interactions.

DFT investigation on the application of pure and doped XN (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide.

The sensitivity of pure and doped XN (X = B and Al) fullerene-like nano-cages (FLNs) toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with the negative gas-phase adsorption energies -1.37 and -2.