☆ 4.3 Article

The structure, stability, thermochemistry, and bonding in SO3-(H2O)n (n=1-7) clusters: a computational analysis

STRUCTURAL CHEMISTRY (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Multidisciplinary

Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses

Mohsen Doust Mohammadi et al.

Summary: The study quantitatively examined the interactions between acrolein and fullerene nanocages, and also investigated nanocages doped with silicon and germanium as adsorbents. Quantum mechanical studies in the density functional theory framework revealed consistent results supporting physical adsorption. Germanium showed higher adsorption energy than other dopants, and the sensitivity of adsorption increased when a gas molecule interacted with doped C-60, suggesting potential for designing nanosensors to detect acrolein gas.

STRUCTURAL CHEMISTRY (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Cherumuttathu H. Suresh et al.

Summary: The MESP topology analysis is widely used for the interpretation and prediction of chemical reactivity, providing valuable information about bonded regions, electron-rich regions, and intermolecular interactions. The mapping of MESP topology is achieved by computing backward difference data and Hessian matrix elements at critical points.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

添加到收藏夹

Article Chemistry, Physical

Adsorption of C2-C5 alcohols on ice: A grand canonical Monte Carlo simulation study

Julien Joliat et al.

Summary: In this paper, grand canonical Monte Carlo simulations were used to investigate the adsorption of four linear alcohol molecules on crystalline ice. The results showed that the aliphatic chains of the adsorbed molecules reoriented with increasing coverage. The simulated data exhibited good agreement with experimental data, although there might be a temperature shift and underestimation of lateral interactions between larger alcohol molecules. This study demonstrates the applicability of the method in modeling studies in meteorology and astrophysics.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C5H2 Carbene

Amir Karton et al.

Summary: A theoretical connection has been established between molecules containing planar tetracoordinate carbon atoms and a molecule that exists in the interstellar medium, providing evidence for the existence of ptC species. The reaction pathways connecting the reactants and products have been confirmed, and isomer 13 is considered a suitable candidate for further studies.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of water molecule in the structure, stability, and electronic properties of sulfur trioxide clusters: a computational analysis

A. Suvitha et al.

Summary: In this study, the structure, stability, and interactions of SO3 and hydrated SO3 clusters were examined using density functional theory calculations. The results show that the most stable isomers of SO3 clusters are formed by S•••O and O•••O chalcogen bonding, and a maximum of three hydrogen bonds occur in hydrated SO3 clusters. Thermodynamic parameters indicate that the formation of hydrated sulfur trioxide clusters is driven by enthalpy and shows a large entropy contribution. The electrostatic attraction is dominant in the interactions, and orbital interaction increases with the cluster size in hydrated SO3 clusters.

MONATSHEFTE FUR CHEMIE (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Probing the Electronic Structure and Bond Dissociation of SO3 and SO3- Using High-Resolution Cryogenic Photoelectron Imaging

Dao-Fu Yuan et al.

Summary: This study accurately determines the electron affinity and bond dissociation energy of SO3 and its radical anion SO3- using cryogenically cooled anions and high-level ab initio calculations. The excited states of SO3- are also calculated, providing valuable information for interpreting autodetachment processes.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular insights into the complex formation between dodecamethylcucurbit[6]uril and phenylenediamine isomers

Venkataramanan Natarajan Sathiyamoorthy et al.

Summary: The complexation behavior of diprotonated phenylenediamine isomers with decamethylene cucurbit[6]uril (Me(12)Q[6]) in different stoichiometries was investigated using density functional theory (DFT). The results showed that o-phenylenediamine (oPDA) forms an exclusion complex in a 1:1 stoichiometry, while other isomers form inclusion complexes. The reorganization of the complexes depends on the mode of interaction of the guest molecule.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Physical

Why an integrated approach between search algorithms and chemical intuition is necessary?

Venkatesan S. Thimmakondu et al.

Summary: While search algorithms are suitable for identifying low-energy isomers, fixing constraints is necessary for the successful operation of any structural search program. The number of explored candidates, choice of method, and availability of CPU time are limiting factors in solving the problem of structural isomerism. Chemical intuition can lead to new structures, but it requires increasing variables in the program. Therefore, an integrated approach between search algorithms and chemical intuition is necessary.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Probing the Electronic Structure and Bond Dissociation of SO3 and SO3- Using High-Resolution Cryogenic Photoelectron Imaging

Dao-Fu Yuan et al.

Summary: This study accurately determined the electron affinity of SO3 and the bond dissociation energy of SO3-, providing valuable information about the fundamental molecular properties of SO3 and its radical anion, which may play a role in atmospheric chemistry involving SO2.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Photochemistry of HOSO2 and SO3 and Implications for the Production of Sulfuric Acid

Javier Carmona-Garcia et al.

Summary: Sulfur trioxide and the hydroxysulfonyl radical play crucial roles in the production of sulfuric acid and the formation of acid rain on Earth. The study reveals that their photochemical reactivity under specific conditions can impact the rate of acid rain formation, with different dissociation reactions occurring for each species.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Physical

Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study

Venkataramanan Natarajan Sathiyamoorthy et al.

Summary: The study investigated the nature of interactions between ribonucleosides and deoxyribonucleosides with water molecules using dispersion corrected density functional theory and wave functional analysis. It found specific binding sites for water in nucleosides and deoxynucleosides, with consistent behavior in terms of interaction energy and hydration properties compared to experimental findings. Additionally, electrostatic potential analysis revealed unique patterns near hydrogens in ribose units, indicating different binding characteristics between nucleosides and deoxynucleosides.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

添加到收藏夹

Article Environmental Sciences

Secondary aerosol formation in cloud serves as a vital source of aerosol in the troposphere

Jiannong Quan et al.

Summary: Analysis of aircraft measurements conducted over the North China Plain from 2007 to 2011 reveals that clouds play a significant role in the formation of secondary aerosols in the troposphere, leading to a significant increase in aerosol number concentration and sulfate content. In the presence of clouds, the conversion of SO2 to aerosols is accelerated, resulting in higher aerosol mass concentrations compared to non-cloudy conditions.

ATMOSPHERIC ENVIRONMENT (2021)

添加到收藏夹

Article Energy & Fuels

Assessment of sulfur trioxide formation due to enhanced interaction of nitrogen oxides and sulfur oxides in pressurized oxy-combustion

Xuebin Wang et al.

Summary: The study evaluated the synergistic promotion of SO3 and NO2 formation in pressurized oxy-combustion and developed a nine-step reduced chemistry to accurately predict the formation of SO3 in the post-flame region at elevated pressures.

FUEL (2021)

添加到收藏夹

Article Chemistry, Applied

Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents

Muhammad Yar et al.

Summary: The study reveals that toxic chemical warfare agents are weakly physically adsorbed on the carbon nitride surface, mainly due to dispersion interactions between CWAs and C2N. The adsorption of different CWAs on C2N surface affects the charge transfer towards or away from C2N differently.

MICROPOROUS AND MESOPOROUS MATERIALS (2021)

添加到收藏夹

Article Chemistry, Physical

Doubly or triply protonated? Complexes of cucurbit[n]urils (n=6-8) with a tripodal ligand tris(2-aminoethyl)amine (TREN)

Adam Buczkowski et al.

Summary: The binding interactions between a tripodal ligand TREN and a series of cucurbit[n]urils were investigated in aqueous formic acid solutions. The results showed the formation of dipositive and tripositive adducts, with CB7 homologue binding TREN more strongly than CB6 and CB8 homologues.

JOURNAL OF MOLECULAR LIQUIDS (2021)

添加到收藏夹

Article Chemistry, Physical

Monomers of Glycine and Serine Have a Limited Ability to Hydrate in the Atmosphere

Benjamin T. Ball et al.

Summary: The behavior of amino acids in hydration reactions in the atmosphere has been studied, showing variations in the concentrations of clusters formed by different amino acids with water; however, in the absence of other species, glycine and serine are primarily present in their nonhydrated monomer forms.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Physical

Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study†

Nandan Kumar et al.

Summary: Chemical bonds are crucial in chemistry, biology, and related fields. A new criterion has been developed based on topological parameters to accurately characterize non-covalent bonds. The analysis of backward difference (2)rho and H(r) values in the topological parameters is effective in distinguishing non-covalent bonds and those with partially covalent nature.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Temozolomide binding to Cucurbit[7]uril: QTAIM, NCI-RDG and NBO analyses

Khawla Yahiaoui et al.

Summary: The research investigates the inclusion behavior of the antineoplastic drug TMZ in the CB[7] host, revealing the driving forces stabilizing the TMZ@CB[7] complex and the nature and strength of intermolecular interactions. The analysis also distinguishes two kinds of H-bonds and reveals a good correlation with intermolecular bond distance and electron density through Espinosa energies. Moreover, the NCI-RDG method segregates weak interaction regions and identifies interaction sites responsible for UV-Vis absorption bands.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2021)

添加到收藏夹

Article Environmental Sciences

The role of air-water interface in the SO3 hydration reaction

Guochun Lv et al.

ATMOSPHERIC ENVIRONMENT (2020)

添加到收藏夹

Article Chemistry, Physical

Investigation of intermolecular interactions in inclusion complexes o pyroquilon with cucurbit[n]urils (n=7,8) using DFT-D3 correction dispersion

Djellala Imane et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

添加到收藏夹

Article Spectroscopy

Ab initio study on the molecular structure and spectroscopic properties of isomers of SO3

Lihan Chi et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Global and local minima of protonated acetonitrile clusters

Alhadji Malloum et al.

NEW JOURNAL OF CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

Pure rotational spectrum of cis-OSOO

Masakazu Nakajima et al.

CHEMICAL PHYSICS LETTERS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Capture of SO3 isomers in the oxidation of sulfur monoxide with molecular oxygen

Zhuang Wu et al.

CHEMICAL COMMUNICATIONS (2018)

添加到收藏夹

Article Chemistry, Physical

Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

Natarajan Sathiyamoorthy Venkataramanan et al.

JOURNAL OF MOLECULAR LIQUIDS (2018)

添加到收藏夹

Article Chemistry, Physical

Dispersion-Corrected DFT Struggles with Predicting Three-Body Interaction Energies

Wojciech Jankiewicz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Cooperative effects between π-hole triel and π-hole chalcogen bonds

Jingru Zhang et al.

RSC ADVANCES (2018)

添加到收藏夹

Article Chemistry, Analytical

Theoretical study of the hydrolysis of HOSO + NO2 as a source of atmospheric HONO: effects of H2O or NH3

Yan-Qiu Sun et al.

ENVIRONMENTAL CHEMISTRY (2017)

添加到收藏夹

Article Chemistry, Physical

Origin of cooperativity in hydrogen bonding

Jorge Nochebuena et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Chalcogen bonds formed through p- holes: SO. complexes with nitrogen and phosphorus bases

Mehdi D. Esrafili et al.

MOLECULAR PHYSICS (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

Cooperativity in Noncovalent Interactions

A. Subha Mahadevi et al.

CHEMICAL REVIEWS (2016)

添加到收藏夹

Article Chemistry, Physical

Global optimization of clusters of rigid molecules using the artificial bee colony algorithm

Jun Zhang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist?

Mehdi D. Esrafili et al.

STRUCTURAL CHEMISTRY (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Gas-phase hydrolysis of triplet SO2: A possible direct route to atmospheric acid formation

D. James Donaldson et al.

SCIENTIFIC REPORTS (2016)

添加到收藏夹

Article Chemistry, Physical

Donor-Acceptor Complexes between Ammonia and Sulfur Trioxide: An FTIR and Computational Study

Karolina Haupa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

添加到收藏夹

Article Chemistry, Physical

Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other

Soumen Saha et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

添加到收藏夹

Article Chemistry, Physical

Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2

Nicola Tasinato et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

ABCluster: the artificial bee colony algorithm for cluster global optimization

Jun Zhang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2-8 and (OCSe)2-8

Mehdi D. Esrafili et al.

STRUCTURAL CHEMISTRY (2015)

添加到收藏夹

Article Chemistry, Physical

Does the spatial confinement influence the electric properties and cooperative effects of the hydrogen bonded systems? HCN chains as a case study

Agnieszka Roztoczynska et al.

CHEMICAL PHYSICS LETTERS (2014)

添加到收藏夹

Article Chemistry, Physical

Trimethylamine/Sulfuric Acid/Water Clusters: A Matrix Isolation Infrared Study

Mark Rozenberg et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Physical

Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers

Luis Miguel Azofra et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Strongly bound noncovalent (SO3)n:H2CO complexes (n=1, 2)

Luis Miguel Azofra et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Noncovalent interactions in dimers and trimers of SO3 and CO

Luis Miguel Azofra et al.

THEORETICAL CHEMISTRY ACCOUNTS (2014)

添加到收藏夹

Article Biochemistry & Molecular Biology

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2013)

添加到收藏夹

Article Chemistry, Physical

Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O)n, n=6, 11, and 16

Suehiro Iwata et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Formic Acid Catalyzed Hydrolysis of SO3 in the Gas Phase: A Barrierless Mechanism for Sulfuric Acid Production of Potential Atmospheric Importance

Montu K. Hazra et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

添加到收藏夹

Article Chemistry, Physical

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

I. M. Alecu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

添加到收藏夹

Article Biochemistry & Molecular Biology

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Felipe A. Bulat et al.

JOURNAL OF MOLECULAR MODELING (2010)

添加到收藏夹

Article Chemistry, Physical

Accurate Predictions of Water Cluster Formation, (H2O)n=2-10

Robert M. Shields et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

A computational study of the cooperativity in clusters of interhalogen derivatives

Ibon Alkorta et al.

STRUCTURAL CHEMISTRY (2009)

添加到收藏夹

Article Chemistry, Physical

Accurate computational determination of the binding energy of the SO3•H2O complex

Heike Fliegl et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Effect of additional hydrogen peroxide to H2O2•••(H2O)n, n=1 and 2 complexes:: Quantum chemical study

Anant D. Kulkarni et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.