A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(8)

Published: Aug. 27, 2024

Analysis of electron wavefunction is a key component quantum chemistry investigations and indispensable for the practical research many chemical problems. After more than ten years active development, analysis program Multiwfn has accumulated very rich functions, its application scope covered numerous aspects theoretical research, including charge distribution, bond, localization delocalization, aromaticity, intramolecular intermolecular interactions, electronic excitation, response property. This article systematically introduces features functions latest version provides representative examples. Through this article, readers will be able to fully understand characteristics recognize unique value Multiwfn. The source code precompiled executable files Multiwfn, as well manual containing detailed introduction backgrounds tutorials, can all downloaded free from website (http://sobereva.com/multiwfn).

Language: Английский

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Realization of Conceptual Density Functional Theory and Information‐Theoretic Approach in Multiwfn Program

Published: April 15, 2022

Multiwfn is an open-source, freely available post-processing software aiming for analyzing the electronic structure of molecular systems. Electronic wave function produced by most mainstream quantum chemistry programs can be processed. Performing analysis conceptual density functional theory (CDFT) one important applications Multiwfn. In this code, users conveniently investigate various real space functions and quantities defined in framework CDFT to shed light on reactivity predict favorable reactive sites. chapter, capacity implementation relevant will briefly introduced. The information-theoretic approach (ITA) developed Shubin Liu co-workers has received more attention recent years due its unique value understanding properties chemical reactions. supported calculating ITA quantities; feature codes also mentioned chapter. We expect that flexible, efficient, easy-to-use program further popularize highly valuable methods enable chemists apply them practical problems gain a deeper insight.

Language: Английский

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Revealing the nature of covalently tethered distonic radical anions in the generation of heteroatom-centered radicals: evidence for the polarity-matching PCET pathway

Chemical Science, Journal Year: 2024, Volume and Issue: 15(31), P. 12398 - 12409

Published: Jan. 1, 2024

The philicity-regulation and PCET mechanism of tether-tunable distonic radical anion-mediated generation heteroatom-centered radicals has been explored via experimental theoretical investigations.

Language: Английский

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Reactivity and Charge Transfer Beyond the Parabolic Model: the “|Δμ| Big is Good” Principle

ChemistrySelect, Journal Year: 2021, Volume and Issue: 6(1), P. 96 - 100

Published: Jan. 5, 2021

Abstract We discuss an extension of the venerable Parr‐Pearson parabolic charge transfer model that explicitly includes 3 rd order effects. then use this new to provide arguments supporting validity Parr and Yang's “|Δμ| big is good” (DMB) principle. Additionally, we show how re‐derive principle from model, using simpler than those presented in our previous proof DMB rule.

Language: Английский

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Chemoselective Csp²‐H Radical Alkylation of Aryl Diazonium Salts with 1‐Iodo‐3‐Pentafluorosulfanylbicyclo[1,1,1]pentane (SF5‐BCP‐I)^†

Chinese Journal of Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 20, 2025

Comprehensive Summary The reaction site of aryl diazonium salt was restricted in the position moiety, due to intrinsic electrophilicity moiety. Herein, we described an unprecedented chemoselective alkylation Csp 2 ‐H salts with 1‐iodo‐3‐pentafluorosulfanylbicyclo[1,1,1]pentane (SF 5 ‐BCP‐I). This novel provided efficient access various SF ‐BCP substituted aromatics that might have great potential application drug discovery. Mechanistic experiments and theoretical studies revealed electrophilic radical resulted thermodynamic favorable addition on rather than moiety salt.

Language: Английский

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The halogen(i) complex of astatine: a theoretical perspective on structural and bonding properties

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Theoretical studies show that At + can form linear halogen( i ) complexes ([D⋯X⋯D] ). The strong spin–orbit coupling effect on does not alter the R XB trend of but causes an irregular Δ E int across halogens.

Language: Английский

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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Frontiers in Chemistry, Journal Year: 2022, Volume and Issue: 10

Published: June 13, 2022

Reactivity descriptors indicate where a reagent is most reactive and how it likely to react. However, reaction will only occur when the encounters suitable partner. Determining whether pair of reagents well-matched requires developing reactivity rules that depend on both reagents. This can be achieved using expression for minimum-interaction-energy obtained from density functional theory. Different terms in this dominant different circumstances; depending which control reactivity, indicators preferred.

Language: Английский

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Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

Computation, Journal Year: 2025, Volume and Issue: 13(5), P. 111 - 111

Published: May 7, 2025

Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups. Preliminary studies have indicated that some these peptides may exhibit cytotoxic antitumor activities, which has prompted interest in further exploring their chemical pharmacokinetic properties. Computational chemistry—particularly Conceptual Density Functional Theory (CDFT)-based Peptidology (CP)—offers a valuable framework for investigating such compounds. In this study, CDFT-CP approach is applied to analyze structural electronic properties A–G. Alongside calculation global local reactivity descriptors, predicted ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles parameters, including pKa LogP, evaluated. The integrated computational analysis provides insights into stability, reactivity, potential drug-like behavior marine-derived cyclopeptides contributes theoretical groundwork future aimed at optimizing bioactivity safety profiles.

Language: Английский

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Prediction of Actinide–Ligand Complex Stability Constants by Machine Learning

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: May 7, 2025

Sustainable application of nuclear energy requires efficient sequestration actinides, which relies on extensive understanding actinide-ligand interactions to guide rational design ligands. Currently, the novel ligands adopts mainly time-consuming and labor-intensive trial-and-error strategy is impeded by heavy-metal toxicity radioactivity actinides. The advancement machine learning techniques brings new opportunities given a sensible choice appropriate descriptors. In this study, using binding equilibrium constant (log K1) represent affinity ligand with metal ion, 14 typical algorithms were used train models toward accurate predictions log K1 between actinide ions ligands, among Gradient Boosting model outperforms others, most relevant 15 out 282 descriptors metals, solvents identified, encompassing key physicochemical properties solvents, metals. achieved R2 values 0.98 0.93 training test sets, respectively, showing its ability establish qualitative correlations features for prediction values. impact these was discussed, quantitative correlation derived SISSO model. then applied eight recently reported Am3+, Cm3+, Th4+ outside set, predicted agreed experimental ones. This study enriches fundamental demonstrates feasibility machine-learning-assisted discovery

Language: Английский

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Green and designable deep eutectic solvents for extraction separation of oxygenated compounds in Fischer-Tropsch oil products: Hydrogen bond descriptors and structure–activity study

Separation and Purification Technology, Journal Year: 2023, Volume and Issue: 330, P. 125540 - 125540

Published: Oct. 30, 2023

Language: Английский

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