With the use of lattice dynamics calculation within hybrid HSE06 framework we were able to understand vibrational spectra MAgF 3 (M = K, Rb, Cs) compounds.

nbo analysis, hybrid density functional theory (b3lyp/6-311+g**) and ab initio molecular orbital (hf/6-311+g**) based methods were used to study the anomeric effects (ae), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

hybrid-density functional theory (b3lyp/def2-tzvpp) based method and nbointerpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=f (1), cl (2), br (3), i (4)]. the b3lyp/def2-tzvpp results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. the stability of the anti conformation compared to the g...

Several new 12-amino-6,7,10,11-tetrahydro-7, 11-methanocycloocta[b]quinoline derivatives (tacrine-huperzine A hybrids, huprines) have been synthesized and tested as acetylcholinesterase (AChE) inhibitors. All of the new compounds contain either a methyl or ethyl group at position 9 and one or two (chloro, fluoro, or methyl) substituents at positions 1, 2, or 3. Among the monosubstituted derivat...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

Design, synthesis, anticancer, docking, and in silico assessment for 8-piperazinyl caffeinyl-triazolylmethyl hybrid conjugates are explained. These compounds have satisfactory activities against melanoma breast cancer cell lines.

Pairing the XDM dispersion model with hybrid density functionals shows significant improvements in computed crystal energy landscapes for 4 of 26 compounds appearing first six blind tests structure prediction.

As a part of our ongoing research in the exploration of novel antimicrobial agents, we report herein novel synthesis of hybrid molecules 4-methyl-7-(2-oxo-2-(5-(substitutedthio)-1,3,4oxadiazol-2-yl)ethoxy)-2H-chromen-2-ones and 4-substitutedbenzylidene-3-methyl-1-(2-((4methyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)-1H-pyrazol-5(4H)-ones by combining coumarin ring with 1,3,4-oxadiazole and pyrazole sc...