Pierre M. Esteves
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View article: The Adamantaneland Revisited
The Adamantaneland Revisited Open
Diamondoids are a class of rigid, cage-like hydrocarbons found exclusively in petroleum on Earth, renowned for their exceptional thermal and thermodynamic stability. Their resistance to decomposition under geological conditions makes them …
View article: Ionic and non-ionic organic porous adsorbents for the removal of chloramphenicol and ciprofloxacin from water
Ionic and non-ionic organic porous adsorbents for the removal of chloramphenicol and ciprofloxacin from water Open
Nanoporous organic materials with varying pore sizes were utilized to remove antibiotics from surface and groundwater.
View article: pyMSER -- An open-source library for automatic equilibration detection in molecular simulations
pyMSER -- An open-source library for automatic equilibration detection in molecular simulations Open
Automated molecular simulations are used extensively for predicting material properties. Typically, these simulations exhibit two regimes: a dynamic equilibration part, followed by a steady state. For extracting observable properties, the …
View article: Levoglucosenone as a starting material for cascade continuous-flow synthesis of (R)-γ-carboxy-γ-butyrolactone
Levoglucosenone as a starting material for cascade continuous-flow synthesis of (R)-γ-carboxy-γ-butyrolactone Open
The global imperative to shift towards renewable and sustainable resources has spurred significant interest in exploring and utilizing platform chemicals derived from renewable feedstocks.
View article: Archicarbons: New Carbon Allotropes Build from Circular Arches of Carbon Atoms as Building Blocks
Archicarbons: New Carbon Allotropes Build from Circular Arches of Carbon Atoms as Building Blocks Open
Molecular and periodic allotropes based on cyclo[18]carbon, known as archicarbons, were investigated using density functional theory (DFT) in both molecular and periodic models. This study explores the physicochemical characteristics of th…
View article: pyCOFBuilder: A python package for automated creation of Covalent Organic Framework models based on the reticular approach
pyCOFBuilder: A python package for automated creation of Covalent Organic Framework models based on the reticular approach Open
Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice…
View article: CCDC 2195758: Experimental Crystal Structure Determination
CCDC 2195758: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2195757: Experimental Crystal Structure Determination
CCDC 2195757: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2195762: Experimental Crystal Structure Determination
CCDC 2195762: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2195759: Experimental Crystal Structure Determination
CCDC 2195759: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Methanol in the RNA world: An astrochemical perspective
Methanol in the RNA world: An astrochemical perspective Open
The role and relevance of methanol in the origin and structure of the RNA world is discussed. Methanol is a pivotal, renewable, and regenerable source from which almost all chemical materials, simple or complex, can be accessed. Olefins an…
View article: Ferrocene-Based Porous Organic Polymer (FPOP): Synthesis, Characterization and an Electrochemical Study
Ferrocene-Based Porous Organic Polymer (FPOP): Synthesis, Characterization and an Electrochemical Study Open
Ferrocene-based porous organic polymers (FPOPs) were prepared from phenol-formaldehyde polymer (Bakelite) and phenol as starting materials; and two possible mechanisms for polymerization were discussed. Solid-state 13C CP-MAS NMR, FTIR, po…
View article: Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N‐Heterocyclic Carbenes
Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N‐Heterocyclic Carbenes Open
The development of complexes featuring low‐valent, multiply bonded metal centers is an exciting field with several potential applications. In this work, we describe the design principles and extensive computational investigation of new org…
View article: CO<sub>2</sub> Capture by Hydroxylated Azine‐Based Covalent Organic Frameworks
CO<sub>2</sub> Capture by Hydroxylated Azine‐Based Covalent Organic Frameworks Open
Covalent organic frameworks (COFs) RIO‐13, RIO‐12, RIO‐11, and RIO‐11m were investigated towards their CO 2 capture properties by thermogravimetric analysis at 1 atm and 40 °C. These microporous COFs bear in common the azine backbone compo…
View article: Theoretical Study of the Reactivity of Phenyl Radicals Toward Enol Acetates
Theoretical Study of the Reactivity of Phenyl Radicals Toward Enol Acetates Open
Arylation reactions are an important class of reactions and allow the synthesis of natural and synthetic products. Despite the efficient, but high cost and toxic methodologies involving transition metals, radical arylations have gained imp…
View article: Synthesis of a Homologous Series of Trialkyl Arsines (C3-C12) and Applications of Arsenic Triiodide as a Synthetic Precursor
Synthesis of a Homologous Series of Trialkyl Arsines (C3-C12) and Applications of Arsenic Triiodide as a Synthetic Precursor Open
This work presents some modifications in the post-synthetic processing for a classical arsenic reagent: AsI3. In comparison with the widely used analog, the trichloride, arsenic triiodide presents several advantages such as low toxicity, a…
View article: First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon
First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon Open
Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few y…
View article: Theoretical Study of the Reactivity of Phenyl Radicals Toward Enol Acetates
Theoretical Study of the Reactivity of Phenyl Radicals Toward Enol Acetates Open
Arylation reactions are an important class of reactions and allow the synthesis of natural and synthetic products.Despite the efficient, but high cost and toxic methodologies involving transition metals, radical arylations have gained impo…
View article: Dye-based covalent organic networks
Dye-based covalent organic networks Open
This contribution presents four dye-based CONs derived from the reaction of triformylphloroglucinol with thionin acetate ( RIO-43 ), safranin chloride ( RIO-51 ), phenosafranin ( RIO-47 ), and Bismarck brown Y ( RIO-55 ). These materials, …
View article: Design, Synthesis and Characterization of Nickel‐Functionalized Covalent Organic Framework NiCl@RIO‐12 for Heterogeneous Suzuki–Miyaura Catalysis
Design, Synthesis and Characterization of Nickel‐Functionalized Covalent Organic Framework NiCl@RIO‐12 for Heterogeneous Suzuki–Miyaura Catalysis Open
A series of nickel‐decorated covalent organic frameworks, NiCl@RIO‐12, were prepared using the post‐synthetic modification strategy, that is, by reacting NiCl 2 with pristine RIO‐12 under alkaline conditions. Interestingly, they retained t…
View article: Automatized Separation of Fractions from Petroleum Based on Spectrophotometric Signal Derivative Using Open-Source Hardware for the Determination of Ni and V Linked to Porphyrins
Automatized Separation of Fractions from Petroleum Based on Spectrophotometric Signal Derivative Using Open-Source Hardware for the Determination of Ni and V Linked to Porphyrins Open
An automated method based on open-source hardware was created for the separation of porphyrins fractions from crude oil, an essential step for the quantification of V and Ni as metalloporphyrins.Preparative liquid chromatography was implem…
View article: Automatized Separation of Fractions from Petroleum Based on Spectrophotometric Signal Derivative Using Open-Source Hardware for the Determination of Ni and V Linked to Porphyrins
Automatized Separation of Fractions from Petroleum Based on Spectrophotometric Signal Derivative Using Open-Source Hardware for the Determination of Ni and V Linked to Porphyrins Open
An automated method based on open-source hardware was created for the separation of porphyrins fractions from crude oil, an essential step for the quantification of V and Ni as metalloporphyrins. Preparative liquid chromatography was imple…
View article: Reaction of trihaloisocyanuric acids with alkynes: an efficient methodology for preparation of β-haloenol acetates
Reaction of trihaloisocyanuric acids with alkynes: an efficient methodology for preparation of β-haloenol acetates Open
The reaction between trihaloisocyanuric acids and alkynes in the presence of acetic acid provides an efficient methodology for preparation of β-haloenol acetates in yields ranging from 34 to 94%, depending on the halogen and alkynes used.T…