In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional ...

“Malaria" is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in ...

Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the ...

Thiosemicarbazones (TSCs) possess significant antimalarial properties believed to be linked to the inhibition of major cysteine proteases, such as falcipain-2, in Plasmodium falciparum. However, the binding modes of TSCs ...

The main objective of this work is to upgrade a diesel oil sample from Shiraz Oil Refining Co. (SORC) to reduce the sulfur content, as well as break the kinematic viscosity of the feedstock. Effects of several operating ...

Vibration-rotation and pure rotational data in the X2Σ+ ground state and electronic data from the A2Π – X2Σ+ and B2Σ+ − X2Σ+ transitions of CaH and CaD were used in the quantum-mechanical direct-potential-fit (DPF) analysis ...

In this work, the mean activity coefficients of KCl in the KCl+lactose +water system were determined using the potentiometric method. The electromotive force measurements were carried out on the galvanic cell without liquid ...

The governing mechanism of surface reactions is a fundamental concern in heterogeneous catalysis. The Langmuir–Hinshelwood (LH) mechanism is widely accepted to control the surface reactions in many catalytic systems. This ...

Plumbylenes are reactive intermediates whose discovery and characterizations are of great significance. Here, ten novel plumbylenes are introduced and characterised. A comparison is made between novel 1,4-di(R)tetrazol-5 ...

In this research, SBA-15/Polypyrrole (SBA-15/PPy) mesoporous nanocomposite was synthesized, characterized and applied for Acid Blue 62 (AB62) adsorption as a textile dye from aqueous solution. In order to evaluate the ...

The goal of this research was to study the curing behavior and biodegradability DER 736 modified with epoxidized oleic acid. In this paper we demonstrate the efficient epoxidation of oleic acid with performic acid generated ...

The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical ...