A5084747938- Advanced Chemical Physics Studies
- Molecular Spectroscopy and Structure
- Astrophysics and Star Formation Studies
- Metal-Catalyzed Oxygenation Mechanisms
- Plant-derived Lignans Synthesis and Bioactivity
- Atmospheric Ozone and Climate
- Electrochemical Analysis and Applications
- Traditional and Medicinal Uses of Annonaceae
- Oxidative Organic Chemistry Reactions
- Electron Spin Resonance Studies
- Porphyrin and Phthalocyanine Chemistry
- Astro and Planetary Science
- Quantum, superfluid, helium dynamics
- Spectroscopy and Laser Applications
- Synthetic Organic Chemistry Methods
- Cold Atom Physics and Bose-Einstein Condensates
- Phytochemical compounds biological activities
- Essential Oils and Antimicrobial Activity
- Helicobacter pylori-related gastroenterology studies
- Mass Spectrometry Techniques and Applications
- Insect Pest Control Strategies
- Phytochemistry and Bioactivity Studies
- Phytochemicals and Antioxidant Activities
- Electrocatalysts for Energy Conversion
- Phytochemistry and Bioactive Compounds
Universidad de Salamanca
2021-2024
Universidad Complutense de Madrid
2021
ABSTRACT The anion C5N− is one of the largest linear (C,N)-bearing chains detected in interstellar medium. Here we present and discuss general features new ab initio potential energy surfaces describing interaction this with He H2. We employ a Legendre Polynomials expansion representation for former an artificial neural network fit latter. then carry out quantum scattering calculations to yield rotationally inelastic cross-sections collisions H2, using relative translational values range...
The O(
We present here extensive calculations of the O(
Abstract Chemomodulation of natural cyclolignans as podophyllotoxin has been a successful approach to obtain semisynthetic bioactive derivates. One example this is the FDA‐approved drug etoposide for solid and hematological tumors. It differs from antimitotic activity product in its mechanism action, being topoisomerase II inhibitor instead tubulin antimitotic. Within molecular requirements these compounds, trans‐γ‐lactone moiety presented parent compound always feature be explored...
The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of hydroxyl radical serves to open chemistry diverse astronomical environments. However, existence a high activation barrier with ground state atoms limits its efficiency cold gas. In this study we calculate dependence rate coefficient on rotational vibrational H$_2$ evaluate impact OH interstellar regions strongly irradiated by far-UV photons, where H2 can be...
New lignohydroquinone conjugates (L-HQs) were designed and synthesized using the hybridization strategy, evaluated as cytotoxics against several cancer cell lines. The L-HQs obtained from natural product podophyllotoxin some semisynthetic terpenylnaphthohydroquinones, prepared terpenoids. Both entities of connected through different aliphatic or aromatic linkers. Among hybrids, L-HQ with spacer clearly displayed in vitro dual cytotoxic effect derived each starting component, retaining...
Abstract We report new results from quantum calculations of energy-transfer processes taking place in interstellar environments and involving two newly observed molecular species: C 5 N − 7 collision with He atoms p–H 2 molecules. These species are part the anionic chains labeled as cyanopolyynes, which have been over years molecule-rich circumstellar envelopes clouds. In present work, we first carry out ab initio for interaction potential then obtain state-to-state rotationally inelastic...
Fridericia chica is widely distributed in Brazil, where it commonly known as crajiru or pariri several regions. Despite its popular use for treating inflammations and an insect repellent, there has been limited assessment of chemical biological properties, including bioinsecticide activities. In this study, we conducted phytochemical analyses investigated the larvicidal repellent effects F. against mosquito Aedes aegypti. The (HEFc) hydroalcoholic extract was partitioned using column...
In spite of being spin-forbidden, some enzymes are capable catalyzing the incorporation O2(Σg−3) to organic substrates without needing any cofactor. It has been established that process followed by these starts with deprotonation substrate forming an enolate. a second stage, peroxidation enolate formation occurs, in which system changes its spin multiplicity from triplet state singlet state. this article, we study addition O2 enolates using state-of-the-art multi-reference and...
We report new results from quantum calculations of energy-transfer processes taking place in interstellar environments and involving two newly observed molecular species: C$_5$N$^-$ C$_7$N$^-$ collision with He atoms the p-H$_2$ molecules. These species are part anionic chains labeled as cyanopolyynes which have been over years molecule-rich Circumstellar Envelopes clouds. In present work, we first carry out $ab$ $initio$ for interaction potential atom then obtain state-to-state rotationally...
Water is a key ingredient for the emergence of life as we know it. Yet, its destruction and reformation in space remains unprobed warm gas. Here, detect hydroxyl radical (OH) emission from planet-forming disk exposed to external far-ultraviolet (FUV) radiation with James Webb Space Telescope. The observations are confronted results quantum dynamical calculations. highly excited OH infrared rotational lines tell-tale signs H2O by FUV. ro-vibrational attributed chemical excitation via reaction...
In spite of being spin-forbidden, some enzymes are capable catalyzing the incorporation O 2 ( 3 Σ − g ) to organic substrates without needing any cofactor. It has been established that process followed by these starts with deprotonation substrate forming an enolate. a second stage, peroxidation enolate formation occurs, in which system changes its spin multiplicity from triplet state singlet state. this article, we study addition enolates using state-of-the-art multi-reference and...
In spite of being spin-forbidden, some enzymes are capable catalyzing the incorporation O<sub>2</sub> (<sup>3</sup>Σ<sup>−</sup><sub>g</sub>) to<br>organic substrates without needing any cofactor. It has been established that process followed by these<br>enzymes starts with deprotonation substrate forming an enolate. a second stage, peroxidation<br>of enolate formation occurs, in which system changes its spin multiplicity from...