Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 3, 2025

We extend the traditional conceptual density functional theory (CDFT) to matrix (CDMFT) by replacing external potential v(r) one-electron integral hrs in energy functional. This approach provides a new path for investigating intrinsic bond properties such as reactivity. The derivation of Fukui matrix, i.e., derivative P with respect number electrons N, is elucidated, and result illustrated case study on H2O. shown play crucial role quantifying changes strength electron removal or addition processes via order (∂B∂N)−. Using Mayer different atoms-in-molecules partitioning methods, we show that first-order response quantity, agrees well finite difference changes. (bond function) reactivity descriptor. demonstrate this predicting regioselectivity classical electrophilic reaction (the bromination alkenes) initial electron-driven cleavage mass spectrometry. Specifically, captures all major signals from experimental spectra series small molecules variety groups.

Language: Английский

Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis

Drug and Chemical Toxicology, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 17

Published: Feb. 28, 2025

In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural chemical properties were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, electrostatic potential (MEP) maps, 1H, 13C NMR thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), total (ESP) analyses. silico analyses, quantitative structure–activity relationship (QSAR) model used for Toxicity Estimation Software Tool (TEST) ProTox 3.0, web-based virtual laboratory, oral prediction. estimates TEST showed that both exhibited low profiles. Oral prediction emphasizes may pose greater risk compared to CMA2OEM-co-DVB-co-AMPS. addition, experimental thermal characterization these also performed. These analyses have provided significant insights into applications functional terpolymers.

Language: Английский

Exploring the physical properties of the perovskite-type hydrides NaXH3 (X = Ni, Cu, Zn) for hydrogen storage applications: A DFT study

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 12, 2025

Language: Английский