Calculation of magnetic response properties of tetrazines

Magnetic response properties of 1,2,3,5-tetrazine derivatives including the newly synthesized 4,6-diphenyl-1,2,3,5-tetrazine have been studied computationally at the density functional theory (DFT) level. Calculations of magnetically induced current densities and induced magnetic fields show that the unsubstituted 1,2,3,5-tetrazine is almost as aromatic as benzene. Separating the magnetic shielding functions into molecular orbital components provided additional insights into the magnetic response. The aromatic character estimated from magnetically induced current densities and induced magnetic fields shows that NICS pi zz(0) values and ring-current strengths yield about the same degree of aromaticity, whereas NICSzz(0) and NICSzz(1) values are contaminated by sigma electron contributions. The studied 1,2,3,5-tetrazine derivatives are less aromatic than the unsubstituted one. Calculations of magnetic response properties of 4,6-diphenyl-1,2,3,5-tetrazine showed that it is the least aromatic among the studied molecules according to the ring-current criterion, while 4,6-[1,2,3,5]-ditetrazinyl-1,2,3,5-tetrazine is as aromatic as 4,6-dimethyl-1,2,3,5-tetrazine and slightly less aromatic than the unsubstituted 1,2,3,5-tetrazine.Peer reviewe

A method for designing a novel class of gold-containing molecules

We propose a novel class of gold-containing molecules, which have been designed using conjugated carbon structures as templates. The sp-hybridized carbons of C-2 moieties are replaced with a gold atom and one of the adjacent carbons is replaced by nitrogen. Applying the procedure to hexadehydro[12]annulene yields the well-known cyclic trinuclear gold(i) carbeniate complex. Planar, tubular and cage-shaped complexes can be obtained by taking similar sp-hybridized carbon structures as the starting point.Peer reviewe

Planeación y gestión estratégica

Este documento presenta las actividades realizada en el simulador de negocios Capstone. El trabajo se divide en siete capítulos; en el primero se establece el marco teórico de la estrategia. En el segundo se hace una descripción general de la industria en la que se desenvuelve la competencia y las características de Andrews, donde se narra la estrategia que se ejecutó durante el ciclo de competencia. Los capítulos del tres al seis, describen las decisiones tomadas y los resultados obtenidos dentro del simulador, se detalla el panorama de la competencia resumido por medio de la herramienta Balanced Scorecard, análisis del mercado y productos, desempeño financiero, operaciones, calidad y recursos humanos, y finalmente, se cierra con conclusiones del bienio. En el último capítulo se presentan conclusiones generales tanto del simulador como de la maestría en general

Understanding of vibrational and thermal behavior of bio-based doped alginate@nickel cross-linked beads:A combined experimental and theoretical study

Herein, in-situ doping of Alginate-Nickel (Alg@Ni) beads by strontium (Sr) and indium (In) was realized via alginate gelation method based on metal cation cross-linking. Three gel beads named Alg@Ni, Alg@Ni/Sr and Alg@Ni/In were prepared by alginate cross-linking of Ni2+ cation, Ni2+/Sr2+ cations and Ni2+/In3+, then characterized by Fourier transformed spectroscopy (FTIR), thermal gravimetric (TGA) and differential scanning calorimeter analyses (DSC) to exhibit different properties of gel beads. As a result, FTIR confirmed that the presence of Sr or In dopant could affect Alg@Ni vibrations. Moreover, the thermal stabilities of Alg@Ni beads were improved after Sr and In doping. Besides, theoretical studies were employed to gain more insight into experimental results. In this context, Alg@M (M= Ni2+, Sr2+and In3+) complexes were studied individually by using density theory functional (DFT) calculations. The electronic and chemical properties of each complex were calculated and discussed. The correlation between the thermal stability and molecular structure of the Alg@Ni, Alg@Sr, and Alg@In was evaluated using ab initio molecular dynamic (MD) simulation.</p

Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins

Electronic structure analysis of the alkaloid from scorpion venom (ASV) was studied at the B3LYP/6-311++G (d, p) level of theory. Vibrational analysis, molecular orbital analysis and the MEP and contour plot analysis show the reactivity and molecular stability of the compound. The measured frontier molecular orbital energy distance (ELUMO-EHOMO) is 4.12 eV. The reactive descriptors research found that the ASV molecule has a chemical hardness of 2.205 eV and an electronegativity of 3.325 eV, consistent with its biological activity. The calculated NLA parameters μo, αo, and β° values of the title molecule are 1.5009 Debye, −5.718 × 10-24 e.s.u, 2.984 × 10-30 e.s.u, respectively. The alkaloid from scorpion venom is found to form stable complexes with cyclodextrin. ASV was docked against the main proteases (MPro) and papain-like proteases (PLpro) of COVID-19. ASV has a Glide docking score of -8.017 kcal/mol with MPro and -5.091 kcal/mol with PLpro. ASV has a Prime MM-GBSA binding score of -51.74 kcal/mol with MPro and -32.19 kcal/mol with PLpro. The Glide and Prime results demonstrated that ASV has a stronger binding for MPro than PLpro protein. Furthermore, the major pharmacokinetic characteristics of ASV were predicted. ASV was found to have good drug-like properties with no violations. Since ASV binds to COVID-19 proteases, it could be used as an anti-COVID-19 agent. The outcomes of the study may have a substantial impact on the development of COVID-19 therapies