Experimental and Computational Anticorrosion Behaviors of Pyrazole -Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions.

The corrosion inhibition of C-steel by two -triazine/morpholino-anilino-pyrazole derivatives, namely, 4-(3,5-dimethyl-1-pyrazol-1-yl)-6-morpholino--phenyl-1,3,5-triazin-2-amine () and -(4-bromophenyl)-4-(3,5-dimethyl-1-pyrazol-1-yl)-6-morpholino-1,3,5-triazin-2-amine () was investigated by impedimetric and potentiometric studies. It was found that ( and () acted as cathodic-type corrosion inhibitors that retard the hydrogen evolution reaction. The percent corrosion inhibition, 98.

Bis(dimethylpyrazolyl)-aniline--triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies.

4,6-Bis(3,5-dimethyl--pyrazol-1-yl)--phenyl-1,3,5-triazin-2-amine (), -(4-bromophenyl)-4,6-bis(3,5-dimethyl--pyrazol-1-yl)-1,3,5-triazin-2-amine () and 4,6-bis(3,5-dimethyl--pyrazol-1-yl)--(4-methoxyphenyl)-1,3,5-triazin-2-amine () were synthesized and characterized. Their corrosion inhibition of carbon C-steel in 0.25 M HSO was studied by electrochemical impedance.

Exploring the Sensing Potential of g-CN versus Li/g-CN Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study.

calculations were performed to determine the sensing behavior of g-CN and Li metal-doped g-CN (Li/g-CN) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory was used. Interaction energies () illustrate the high thermodynamic stabilities of the designed complexes due to the presence of the noncovalent interactions.

Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response.

Scientists are continuously trying to discover new approaches to develop materials with exceptional nonlinear optical responses. Compared with the single-ring Janus face compound (FCH), the three-ring Janus face compound (CHF) has a larger surface, where superalkali metals can be doped quite easily. Herein, the nonlinear optical response of Janus molecule dodecafluorophenylene (DDFP)-based superalkalides has been explored.

A computational investigation towards substitution effects on 8π electrocyclisation of conjugated 1,3,5,7-octatetraenes.

A computational investigation using M06-2X/6-31+G(d) method is reported for the substitution effects on 8π electrocyclisation of conjugated octatetraene. This systematic study describes the mono- and di-substitution effect across the 1,3,5,7-octatetraene skeleton. A general preference of the outward substitution over the inward, at C1 position of the monosubstituted system is observed.

Decorating MgO Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction.

In the pursuit of sustainable clean energy sources, the hydrogen evolution reaction (HER) has attained significant interest from the scientific community. Single-atom catalysts (SACs) are among the most promising candidates for future electrocatalysis because they possess high thermal stability, effective electrical conductivity, and excellent percentage atom utilization. In the present study, the applicability of late first-row transition metals (Fe-Zn) decorated on the magnesium oxide nanocage (TM@MgO) as SACs for the HER has been studied, via density functional theory.

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study.

Hydrogen is currently considered as the best alternative for traditional fuels due to its sustainable and ecofriendly nature. Additionally, hydrogen dissociation is a critical step in almost all hydrogenation reactions, which is crucial in industrial chemical production. A cost-effective and efficient catalyst with favorable activity for this step is highly desirable.

Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes.

Switchable nonlinear optical (NLO) materials have widespread applications in electronics and optoelectronics. Thermo-switches generate many times higher NLO responses as compared to photo-switches. Herein, we have investigated the geometric, electronic, and nonlinear optical properties of spiropyranes thermochromes via DFT methods.

Enhanced nonlinear optical response of alkalides based on stacked Janus all--1,2,3,4,5,6-hexafluorocyclohexane.

Significant efforts are continuously exerted by the scientific community to explore new strategies to design materials with high nonlinear optical responses. An effective approach is to design alkalides based on Janus molecules. Herein, we present a new approach to remarkably boost the NLO response of alkalides by stacking the Janus molecules.

Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped COLi electrides.

The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped COLi (alk-COLi-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (E) are examined to illustrate their thermodynamic stability.

A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides.

A new series of alkaline earthides based on Cryptand [2.2.2] (C222) containing nine complexes is designed by carefully placing alkali metals and alkaline earth metals inside and outside the C222 complexant, respectively M1(C222)M2 (M1 = Li, Na, K; M2 = Be, Mg, Ca).

Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene-Vinylheptafulvene Pair of Photochromes.

Quantum calculations were used to study UV-vis absorption properties and nonlinear optical characteristics of a variety of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches. The absorption properties are substantially based on the position and nature of the substituent. In general, electron-donating groups cause red shifts compared to the parent compound.

Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation.

The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficient sensors capable of detecting these metals is of utmost importance. This study explores the utilization of two-dimensional nitrogenated holey graphene (CN) nanosheet as a sensor for toxic transition metals.

Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials.

Electronic and nonlinear optical properties of endohedral metallofullerenes are presented. The endohedral metallofullerenes contain transition metal encapsulated in inorganic fullerenes XY (X = B, Al & Y = N, P). The endohedral metallofullerenes () possess quite interesting geometric and electronic properties, which are the function of the nature of the atom and the size of fullerene.

Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages.

Enantiomers have the same physical properties but different chemical properties due to the difference in the orientation of groups in space and thus Chiral discrimination is quite necessary, as an enantiomer of drug can have lethal effects. In this study, we used the CC2 cage for chiral discrimination of amino acids using density functional theory. The results indicated the physisorption of amino acids in the central cavity of the cage.

Transition Metal-Doped C Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction.

Hydrogen dissociation is a key step in almost all hydrogenation reactions; therefore, an efficient and cost-effective catalyst with a favorable band structure for this step is highly desirable. In the current work, transition metal-based C (M@C) complexes are designed and evaluated as single-atom catalysts (SACs) for hydrogen dissociation reaction (HDR). Interaction energy ( ) analysis reveals that all the M@C complexes are thermodynamically stable, whereas the highest stability is observed for the Ni@C complex ( = -6.

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts.

Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals supported on an H-N-belt[6]arene nanobelt are investigated for the electrocatalytic properties of these complexes for the hydrogen dissociation reaction (HDR). The interaction of the doped transition metal atom with the nanobelt is evaluated through interaction energy analysis, which reveals the significant thermodynamic stability of TM-doped nanobelt complexes.

Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear CO[C(CN)]M (where M = Li, Na, and K) Clusters: A DFT Study.

Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from -162.4 to -160.

Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach.

V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (CN) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM.

Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on CN Surface for Hydrogen Dissociation Reaction.

Currently, hydrogen is recognized as the best alternative for fossil fuels because of its sustainable nature and environmentally friendly processing. In this study, hydrogen dissociation reaction is studied theoretically on the transition metal doped carbon nitride (CN) surface through single atom catalysis. Each TMs@CN complex is evaluated to obtain the most stable spin state for catalytic reaction.

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts.

The corrosion inhibition effect of the three extracts from Harmal roots (HRE), leaves (HLE), and flowers (HFE) were studied for carbon steel corrosion inhibition in 0.25 M HSO solution. The electrochemical impedance study indicated that the three types of extracts decreased corrosion effectively through a charge transfer mechanism.

Covalent Organic Framework (CN) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study.

Continuous studies are being carried out to explore new methods and carrier surfaces for target drug delivery. Herein, we report the covalent triazine framework CN as a drug delivery carrier for fluorouracil (FU) and nitrosourea (NU) anti-cancer drugs. FU and NU are physiosorbed on CN with adsorption energies of -28.

Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene-Vinylheptafulvene Photochrome Pair.

The UV-vis absorption characteristics and nonlinear optical properties of a series of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches are investigated by applying quantum calculations. Introduction of substituents at the seven-membered ring resulted in significant changes in their absorption properties depending on the nature and position of the substituent. Electron-donating groups at positions 5, 6, 7, and 8 generally exhibited red shifts with respect to the parent compound.

Dynamic Phenomena and Complexation Effects in the α-Lithiation and Asymmetric Functionalization of Azetidines.

In this work it is demonstrated that enantiomerically enriched N-alkyl 2-oxazolinylazetidines undergo exclusive α-lithiation, and that the resulting lithiated intermediate is chemically stable but configurationally labile under the given experimental conditions that afford enantioenriched N-alkyl-2,2-disubstituted azetidines. Although this study reveals the configurational instability of the diastereomeric lithiated azetidines, it points out an interesting stereoconvergence of such lithiated intermediates towards the thermodynamically stable species, making the overall process highly stereoselective (er > 95:5, dr > 85:15) after trapping with electrophiles. This peculiar behavior has been rationalized by considering the dynamics at the azetidine nitrogen atom, the inversion at the C-Li center supported by in situ FT-IR experiments, and DFT calculations that suggested the presence of η3-coordinated species for diastereomeric lithiated azetidines.

Radical hydroxymethylation of alkyl iodides using formaldehyde as a C1 synthon.

Radical hydroxymethylation using formaldehyde as a C1 synthon is challenging due to the reversible and endothermic nature of the addition process. Here we report a strategy that couples alkyl iodide building blocks with formaldehyde through the use of photocatalysis and a phosphine additive. Halogen-atom transfer (XAT) from α-aminoalkyl radicals is leveraged to convert the iodide into the corresponding open-shell species, while its following addition to formaldehyde is rendered irreversible by trapping the transient O-radical with PPh.