Article
Chemistry, Multidisciplinary
Zeng Rong Wong, Tim K. Schramm, Matthias Loipersberger, Martin Head-Gordon, F. Dean Toste
Summary: This study reports the synthesis and characterization of a gold(I)-cyclobutadiene complex and analyzes its bonding using state-of-the-art energy decomposition analysis methods. The findings refine the gold(I) bonding model by highlighting the importance of Pauli repulsion and charge transfer as the key driving forces for different coordination motifs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Desmond MacLeod-Carey, Peter L. L. Rodriguez-Kessler, Alvaro Munoz-Castro
Summary: The experimental characterization of Cl@Si-20 endohedral clusters with different ligands provides insights into the variable encapsulation environment for chloride anions. The results show a sizable electrostatic interaction between the inner anion and the Si-20 cage, which can be modified by the choice of exobonded ligands. The Si-29-NMR parameters also reveal strong variations in chemical shift anisotropy and explain the differences in Si-29-NMR chemical shift along the given series, indicating the usefulness of the Si-20 cage as a template for evaluating different encapsulation environments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Lucas de Azevedo Santos, Daniel E. Trujillo-Gonzalez, J. Oscar C. Jimenez-Halla, F. Matthias Bickelhaupt, Miquel Sola
Summary: The boron-boron bonds in B2, diborynes B2L2, and diborenes B2H2L2 (L=none, OH2, NH3) have been investigated quantum chemically. The study found that B2 has a single B-B bond, while B2H2 has a double B=B bond and a sigma 2p-2p bond. The different electronic structures of B2 and B2H2 cause them to react differently to ligand addition.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Lucas de Azevedo Santos, Storm van Der Voort, Shiri R. Burema, Celia Fonseca Guerra, F. Matthias Bickelhaupt
Summary: The atypical blueshift in hydrogen-bonded complexes X•••H3C-Y compared to Cl•••H3N and Cl•••H3C-H is found to originate from a direct X•••C interaction, rather than H-C bond contraction. This blueshift acts as a diagnostic for tetrel bonding, with redshift more commonly found in systems involving direct X•••H hydrogen bonds.
Article
Chemistry, Multidisciplinary
Eva Blokker, Xiaobo Sun, Jordi Poater, J. Martijn van der Schuur, Trevor A. Hamlin, F. Matthias Bickelhaupt
Summary: In this study, quantum chemical analysis was conducted on element-element bonds of HnX-YHn molecules using density functional theory. The results revealed new trends in chemical bonding that are not solely determined by electronegativity differences, but also influenced by effective atom size and orbital interactions. This highlights the importance of analyzing bonding mechanisms as a function of bond distance.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Eva Blokker, Willem-Jan van Zeist, Xiaobo Sun, Jordi Poater, J. Martijn van der Schuur, Trevor A. Hamlin, F. Matthias Bickelhaupt
Summary: This study investigates how methyl substituents affect the stability of alkyl radicals and provides evidence that contradicts the existing model. It is found that although the radicals become less stable with increasing substitution, the corresponding C-H bond weakens due to the increased steric congestion in the molecule.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: Scandium decorated C-24 fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of -0.35 eV per H-2, making it a promising high-capacity hydrogen storage device.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Lihao Zheng, Yannick Rosello, Yingjing Yan, Yang-Rong Yao, Xiaolin Fan, Josep M. Poblet, Antonio Rodriguez-Fortea, Ning Chen
Summary: In this study, a novel heteronuclear di-metallofullerene, ScY@C-3v(8)-C-82, containing a mixed rare-earth metal-metal bond, was synthesized and characterized. The molecular structure was determined using mass spectrometry, UV-vis-NIR spectroscopy, and single-crystal X-ray diffraction crystallography. Theoretical calculations showed that both Sc and Y atoms transfer two electrons to the C-3v(8)-C-82 cage, forming a covalent Sc-Y s(2) bond inside the fullerene cage.
CHINESE JOURNAL OF CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Seyede Mahtab Hosseini, Azim Soltanabadi, Majid Abdouss, Saeedeh Mazinani
Summary: In this study, density functional theory was used to investigate the adsorption of Folic acid on a carrier made from graphene oxide/chitosan composite. The results showed that in the GO-CS structure, two chitosan molecules were connected to the GO molecule on opposite sides with maximum distance between them. The interaction through hydrogen bonds between molecules was determined, providing insights into the stability of the formed pairs.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Susana Portela, Israel Fernandez
Summary: The study revealed that the strength of a halogen bond is enhanced by approximately 3 kcal/mol when the halogen donor serves as both a halogen bond donor and a hydrogen bond acceptor. This enhancement is attributed to stronger electrostatic and orbital interactions between the XB donor and acceptor, indicating a significant level of covalency in these bonds. Furthermore, the halogen bond strength can be easily adjusted by altering the electron density of the aryl group of the XB donor and the acidity of the hydrogen atoms involved in the hydrogen bond.
Article
Biochemistry & Molecular Biology
Ruben D. Parra, Slawomir J. Grabowski
Summary: In this paper, density functional theory and wave function theory calculations were used to investigate the strength and nature of the C-X···N bond interaction as a function of the number of cyano groups. The results showed that the strength of the C-X···N interaction increased significantly and in a non-additive fashion with the number of CN groups, and the nature of the interaction was revealed through the atoms in molecules approach.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Enric Sabater, Miquel Sola, Pedro Salvador, Diego M. Andrada
Summary: The classic dichotomy between nitrogen and its heavier congeners is discussed in the context of encapsulation of phosphorus compounds in fullerene cages. Computational studies show that fullerene structures C-70 to C-100 can encapsulate P-2 molecules with intact triple bonds, excluding P-4. Thermodynamic analysis confirms the favorable nature of the encapsulation process.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Christian Carbogno, Kristian Sommer Thygesen, Bjoern Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jorgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Summary: Electronic-structure theory is a crucial aspect of materials science, with various computer codes utilized to solve scientific problems. However, the precision and uncertainties of these codes under commonly used numerical settings have not been extensively studied. This research investigates the deviations in energy calculations for different computational parameters and proposes an analytical model to estimate the errors caused by incomplete basis sets.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Environmental Sciences
Chongchong Qi, Xinhang Xu, Qiusong Chen, Hui Liu, Xiaobo Min, Andy Fourie, Liyuan Chai
Summary: This study investigated the adsorption behavior of four heavy metal atoms (As, Cd, Cr, and Hg) on the illite(001) surface using density functional theory calculations. The research found that illite preferentially adsorbs As among the four investigated heavy metal atoms. Additionally, the electronic transfer between the surface atoms and the heavy metal atoms influences the adsorption energy.
ENVIRONMENTAL POLLUTION
(2022)
Article
Chemistry, Multidisciplinary
Mohmmad Faizan, Ravinder Pawar
Summary: Efforts to control atmospheric CO2 levels have been made, but the current state of catalytic systems is unsatisfactory. In this study, a novel nanoreactor, cucurbit[7]uril, was introduced and investigated for the fixation reaction of CO2 with oxirane. DFT calculations were carried out to probe the reaction mechanism and the role of CB[7] confinement. Results show efficient catalysis in the CB[7] confinement, with an activation energy of 32.61 kcal/mol.
Article
Chemistry, Physical
Henry Nicole Gonzalez-Ramirez, Roberto Flores-Moreno
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
Chemistry, Physical
Bernardo Zuniga-Gutierrez, Victor Medel-Juarez, Andres Varona, Henry Nicole Gonzalez Ramirez, Roberto Flores-Moreno
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Juan Felipe Huan Lew-Yee, Roberto Flores-Moreno, Jose Luis Morales, Jorge M. del Campo
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Electrochemistry
Gilberto Rocha-Ortiz, Malcolm E. Tessensohn, Magali Salas-Reyes, Roberto Flores-Moreno, Richard D. Webster, Pablo D. Astudillo-Sanchez
ELECTROCHIMICA ACTA
(2020)
Article
Chemistry, Physical
Juan Pablo Mojica-Sanchez, Roberto Flores-Moreno, Kayim Pineda-Urbina, Gabino Gonzalez-Carrillo, Henry Nicole Gonzalez-Ramirez, Jose Manuel Flores -Alvarez, Zeferino Gomez-Sandoval
Summary: The study investigated the structural, energetic, and magnetic properties of lithium clusters doped with yttrium using Born-Oppenheimer molecular dynamics under the Density Functional Theory framework. The Li12Y system was identified as a new superatom with icosahedral geometry and high magnetic moment. The study also explored the dependence between magnetic properties and temperature in the context of classical Boltzmann distribution.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
J. A. Flores-Ramos, J. Valdez-Ruvalcaba, H. O. Gonzalez-Ochoa, R. Flores-Moreno
Summary: Electron binding energies are calculated using a truncated Taylor series and perturbation theory, with emphasis on practical applications. The formulation is derived up to third-order based on density linear response, particularly for frontier orbitals. Second-order approximation is accurate in most cases, but higher order may be required in some instances.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
J. Villalobos-Castro, B. A. Zuniga-Gutierrez, R. Flores-Moreno
Summary: The study presents G(0)W(0) equations through Coulomb potential fitting and auxiliary density functional theory, leading to compact expressions for Coulomb coupling matrix, dielectric matrix, and screened potential. Additionally, a linearized form of analytic continuation is proposed and implemented in two software packages, showing reliability in numerical results.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Roberto Flores-Moreno, Sara A. Cortes-Llamas, Kayim Pineda-Urbina, Victor M. Medel, Gururaj Kudur Jayaprakash
Summary: Analytical calculation of alchemical derivatives based on auxiliary density perturbation theory was described, coded, and validated. Efficient estimation of proton binding energies for hydrogen atom nucleus with changing nuclear charge from 1 to 0 was achieved. The refinement in accuracy allowed for quantitative exploration of differential acidity, producing the h function in its analytical form as a byproduct.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Chemistry, Physical
Pankaj Kumar, Isha Soni, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno
Summary: This article reviews the latest developments in the nanoscale study of monoamine neurotransmitters using electrochemical methods, including the use of surface-modified electrodes to improve measurement accuracy. It also summarizes electrochemical methods for real-time detection and quantification of monoamine neurotransmitters at the nanomolar level in real samples.
Article
Chemistry, Physical
Santhosh Kumar Revanappa, Isha Soni, Manjappa Siddalinganahalli, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Chandrashekar Bananakere Nanjegowda
Summary: Amino acid-modified carbon interfaces have great potential in electrochemical sensing applications, with excellent detection performance in detecting dopamine in blood serum samples.
Article
Chemistry, Inorganic & Nuclear
Maria G. Herrera-Yanez, Alberto Guerrero-Cruz, Mahnaz Ghiasi, Hebatalla Elnaggar, Andrea de la Torre-Rangel, L. Alejandra Bernal-Guzman, Roberto Flores-Moreno, Frank M. F. de Groot, Mario U. Delgado-Jaime
Summary: A new methodology based on an adaptive grid algorithm followed by an analysis of the ground state from the fit parameters is presented for analyzing and interpreting experimental XAS L2,3-edge data. The methodology was tested on known solutions and successfully found the solution for most cases. The methodology was then applied to fitting previously published experimental data sets and resulted in meaningful solutions.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Roberto E. Fontanini, Roberto Flores-Moreno, Bernardo A. Zuniga-Gutierrez, Savas Kaya, Konstantin P. Katin, Mikhail M. Maslov, Aleksey Kochaev
Summary: Analytic Fukui functions calculated at a first-principles level are used to study the regioselectivity of uric acid towards electron-transfer reactions under different pH conditions. Experimental pK(a) values and tautomerization energies are combined to obtain effective regioselectivity, while second-order electron binding energies are computed to determine the likelihood of tautomers participating in electron transfer. Comparisons of proton detachment energies suggest that tautomerization does not mediate deprotonation and two monoanionic species are equally relevant. A proposed method for analyzing pH-affected systems, such as uric acid, involves plotting condensed Fukui functions against pH to visualize the effect of pH on electron transfer regioselectivity.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Electrochemistry
Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Bahaddurghatta Eshwaraswamy Kumara Swamy, Kaustubha Mohanty, Pravesh Dhiman
Summary: Glycine acts as an electron transfer mediator at the graphene interface, with amine groups and carboxylic acid groups serving as additional oxidation and reduction sites at the interface.
JOURNAL OF ELECTROCHEMICAL SCIENCE AND ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
M. U. Gonzalez-Rivas, M. A. Ortiz-Medrano, G. Herrera-Perez, G. G. Carbajal-Arizaga, R. Flores-Moreno, L. Fuentes-Cobas, M. E. Fuentes-Montero, M. Garcia-Guaderrama
Summary: A combination of density functional theory and experimental methods was used to study the electronic and crystal structure of Sm3Fe5O12 synthesized through a modified sol-gel method. Experimental results showed that synthesis methods have a significant effect on the band gap of SmIG, with computationally calculated lattice parameters being close to experimental values. A model was proposed to calculate the band gap in Sm3Fe5O12, taking into account the structure's properties and energy level distribution.
Article
Chemistry, Multidisciplinary
Gururaj Kudur Jayaprakash, Roberto Flores-Moreno
NEW JOURNAL OF CHEMISTRY
(2018)
