ArticleJournal of molecular modeling2021
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Chemical tailoring of CQD/PEDOT hybrid materials with silver, molybdenum, and iridium for ibuprofen sensing: a computational approach.RSC advances · 2026Article
- A detailed DFT inspection on the trapping of aspirin from drinking water using BScientific reports · 2026Article
- DFT investigation of boron- and zinc-doped C24 fullerenes as efficient nanosensors for molly detection.Scientific reports · 2025Article
- Doped CScientific reports · 2025Article
- Unveiling the molecular mechanism of acyclovir interaction with carbon dots: a DFT approach.Journal of molecular modeling · 2025Article
- Electrochemical and colorimetric sensing of P-xylene using doped CScientific reports · 2025Article
- DFT studies of metal oxide nanocluster as a possible drug delivery system for mechlorethamine.BMC chemistry · 2025Article
- Computational investigation of stigmasterol as a potential therapeutic agent for cervical cancer: insights from density functional theory (DFT) and molecular docking studies.In silico pharmacology · 2025Article
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Authors and funding
4 authors.
Funding
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Abstract
The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such as clothiapine (CT), clozapine (CZ), and loxapine (LX). Employing fitting experimental data to theoretical results is used to assess the structural parameters of heading composites. The main assignment is passed out according to the overall distribution of energy of the vibrational modes. From the hyper-conjugative interaction, the permanency of the structure had been predicted through natural bond orbital analysis; it is also used to identify the bonding and antibonding regions of the molecules. Moreover, electrostatic potential (ESP), density of states (DOS), and charge transfer occurring of the molecule among HOMO as well as LUMO energy were calculated and presented; utilizing electron localized field (ELF), localized orbital locator (LOL), and reduced density gradient (RDG), the chemical interactive regions are found. Additionally, mean polarizability (α
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