3-氯-N-（4-羟基-3-甲氧基-苄基）-2,2-二甲基丙酰胺[CHMBDP]的量子化学研究、赫希菲尔德表面分析、FMO、MESP、拓扑分析、体内分析和药代动力学特性

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Molecular Crystals and Liquid Crystals Pub Date : 2024-07-22 DOI:10.1080/15421406.2024.2381292

Sheeja Mol G.P., D. Aruldhas, I. Hubert Joe, S. Selvaraj, Anuroopa G. Nadh, Jitha Kunhikrishnan

引用次数: 0

摘要

本文报告了对 3-氯-n-(4-羟基-3-甲氧基-苄基)-2,2-二甲基丙酰胺（CHMBDP）的全面理论研究。Hirshfeld 表面分析提供了详细的可视化...

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Quantum chemical investigations, Hirschfeld surface analysis, FMO, MESP, topology analyses, in-silico analysis and pharmacokinetics properties of 3-chloro-N-(4-hydroxy-3-methoxy-benzyl)-2,2-dimethyl propanamide [CHMBDP]

This article reports a comprehensive theoretical investigation of 3-chloro-n-(4-Hydroxy-3-Methoxy-Benzyl)-2,2-Dimethyl Propenamide (CHMBDP). Hirshfeld surface analysis provided a detailed visualiza...

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来源期刊

Molecular Crystals and Liquid Crystals 化学-晶体学

CiteScore

1.20

自引率

14.30%

发文量

248

审稿时长

2 months

期刊介绍： Established in 1966, Molecular Crystals and Liquid Crystals is a world-leading journal publishing original research papers in both an experimental and theoretical nature in three areas of specialization: liquid crystals, molecular crystals, and low-dimensional solids. These cover, but are not limited to: Liquid Crystals: -Electro- and magneto-optical phenomena; thermodynamics; phase transitions; structure; NMR and orientation-controlled spectroscopy; theory. Molecular Crystals: -Spectroscopy; energy and charge transfer; solid state reactions; photo and radiation effects Low-dimensional Solids: -Structure, electronic, magnetic, and optical properties; transport mechanisms The journal publishes research papers, review papers, and book reviews. In all three areas, experimental manuscripts describing both preparation and properties will be considered. Papers that describe determination of crystal structure alone are not encouraged unless some solid state forces (hydrogen bonding, charge transfer, etc.) are playing a significant role and/or some solid state properties of the materials are measured.