Abstract Ethyl-2-cyano-2-(2-(3-nitrophenyl) hydrazono) acetate was synthesized and used
as a versatile reagent for the synthesis of different heterocyclic compounds such as …

We present a theoretical study on three dichloro-substituted (1, 3-thiazol-2-yl) acetamides
using the first principle density functional approach. Natural bonding orbital analysis is used …

A series of (1H-benzimidazol-2-ylmethyl)-N-(4-phenyl) amine derivatives incorporating
different electron-donating and withdrawing groups (X= 4single bondOCH 3 (1), 4single …

Quantum density functional theory (DFT) calculations for benzannulatedlutidin monoxide
molecule is carried out. To explore the proper functional for our DFT calculations with …

Density functional theory calculations were performed at the B3LYP/6‐311++ G (d, p) level
to systematically explore the geometrical multiplicity and binding strength for the complexes …

Heterocyclic compounds, analogs and derivatives have attracted attention due to their
diverse biological and pharmacological properties. Benzoheterocycles such as …

The equilibrium geometries of 1, 3, 4-thiadiazole derivatives have been determined and
analyzed at DFT level employing B3LYP/6-31G (d) basis set. The molecular electrostatic …

Abstract Targeting Hec1/Nek2 is considered as crucial target for cancer treatment due to its
significant role in cell proliferation. In pursuit of this, a series of twenty-five 2-aminothiazoles …

In this work, we are interested in the geometrical, energetical and spectroscopic
characterization of hydrogen bonding interactions in the family of benzimidazolyl-chalcones …

A novel synthesis of bis (thiazoles) and bis (thiadiazole), each connected to a
thienothiophene moiety, is described. The DFT calculations support the favored synthesis of …