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Novel Carbene Hydroxymethylene Derivatives: Gibbs Free Energy, NBO, AIM, and Hammett Approaches
via DFT and MP2 MethodsAbstractDensity functional theory (DFT) and the Møller–Plesset expansion (MP2) calculations were benchmarked to characterize the structure of novel...
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Bivalent metal complexes of a novel Schiff base of vitamin B6: green synthesis, characterization, DFT studies, AIM analysis and antibacterial studies
Herein, a new pyridoxal Schiff base ( HL ) and its Mn(II), Cu(II) and Zn(II) complexes have been synthesized, where the used amine in Schiff base...
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Solubility Study for the Components of Aqueous System Containing Ammonium Chloroethylphosphonates, Ammonium Dihydrogen Phosphate, Ammonium Sulfate, and Sodium Tricarbamidochlorate with the Aim to Develop Multipurpose Defoliant
AbstractSolubility diagram for complex aqueous system containing ammonium chloroethylphosphonates, ammonium phosphate, ammonium sulfate, and sodium...
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Computational study of peptide interaction with mutant γ-crystallin with the aim of preventing dimerization
As we know, cataract disease is caused by the aggregation of crystallin proteins, such as α, β, and γ-crystallin, in the lens of the eye. Naturally,...
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Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis
BackgroundHydroxyanthraquinones and anthraquinone glucoside derivatives are always considered as the active antibacterial components.
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DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses
In this study, the effect of non-covalent interactions on the para-aminosalicylic acid complex is explored using density functional theory (DFT) in...
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Design of the novel calix[n]BODIPY molecules (n = 4–8): TDDFT and AIM study
In this study, based on BODIPY molecule, new calix-like structures with significant electrical and optical properties were designed. These calix-like...
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Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds
In this study, the density functional theory (DFT) technique was used to investigate the structurally related three compounds of N-BgEE, N-Bg, and...
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Determination of the Optimum Conditions for Synthesis of Modifying Additive Based on Acrylamide and Citric Acid with the Aim of Obtaining a Lignosulfonate Reagent for Drilling Fluids
Conditions for the synthesis of modifiers based on acrylamide and acetic acid in order to obtain a lignosulfonate reagent for drilling fluids were...
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Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey
In this paper, the substitution effects of titanium heteroatom(s) on aromaticity, the average isotropic polarizability ( < α > ), the atomic polar...
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Synthesis, Structural Characterization, Hirshfeld Analysis and AIM Analysis of 2,4,8,10-tetra-tert-butyl-6-phenyldibenzo[d,g][1,3,6,2]-dioxa-selenaphosphocine and its Oxide and Selenide Derivatives
The reaction of 2,2′-selenobis(4,6-di- tert -butyl phenol) with equimolar amount of dichlorophenylphosphine afforded the 8-membered cyclic phosphonite,...
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A computational assessment of the interaction of 5Fluorouracil (5FU) drug connected to B12P12 and ScB11P12 nanocages with adenine nucleobase: DFT, AIM, TD-DFT study
Intelligent transfer of drugs to target cells is one of the important challenges in pharmaceuticals and disease treatment. Based on this, various...
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Methods from the Field of Synthetic Biology that Aim to Improve Plant Growth and Resistance to Stress through the Use of Genetic Engineering
The expanding worldwide issues of food security and environmental sustainability can now be addressed with the help of synthetic biology. The...
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The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods
Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally...
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Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses
This study aims to experimentally and theoretically examine the nature and energy of intermolecular bond interactions between thiourea and water...
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The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal-doped B12P12
In this work, the interaction of pyrazinamide (Pyr) drug with pristine, Sc, Ti, V and Cr-doped B12P12 nanocage is investigated by using density...
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Study of the Plant Growth-Regulating Activity of Non-Medical Application Antibiotics with the Aim of Finding Eco-Friendly Plant Growth Regulators
Biological experiments with non-medical application antibiotics lucensomycin, tetramycins A and B, aureofungins A and B, and antimycin A were carried...
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Cu(II) Complex of a Schiff Base Derived from Pyridoxal: Synthesis, Experimental Characterization, DFT Studies, and Aim Analysis
A Cu(II) complex of the N,N′-dipyridoxyl(1,2-diaminobenzene) [= H 2 L ] Schiff base is newly synthesized. The complex is characterized experimentally and...
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A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis
The polyphenolic compound resveratrol, classified under stilbenes, offers a broad range of health advantages, including neuroprotection and playing a...
