Ultrasound promoted synthesis, characterization and computational studies of some thiourea derivatives

Odame, Felix; Hosten, Eric C; Lobb, Kevin A; Tshentu, Zenixole R

Title: Ultrasound promoted synthesis, characterization and computational studies of some thiourea derivatives
Creator: Odame, Felix
Creator: Hosten, Eric C
Creator: Lobb, Kevin A
Creator: Tshentu, Zenixole R
Subject: To be catalogued
Date Issued: 2020
Date: 2020
Type: text
Type: article
Identifier: http://hdl.handle.net/10962/451199
Identifier: vital:75028
Identifier: xlink:href="https://doi.org/10.1016/j.molstruc.2020.128302"
Description: Synthesis of some thiourea derivatives have been achieved by using ultrasound, the compounds have been characterised using IR, NMR, GC-MS and elemental analysis. The single crystal X-ray structure of N-[(benzyloxy)methanethioyl]benzamide (IV), 1-benzoyl-3-(2-hydroxyethyl)thiourea (V) and 3-benzoyl-1-(1-benzylpiperidin-4-yl)thiourea (VI) has been presented and the bond lengths and bond angles contrasted with computed results. The HOMO and LUMO energy levels as well as the global chemical reactivity descriptors of the compounds have also been computed and discussed. Two comformers were obtained for compounds IV to VI in the molecular Electrostatic potential and the vibrational frequency computations and these have been discussed.
Format: computer
Format: online resource
Format: application/pdf
Format: 1 online resource (10 pages)
Format: pdf
Publisher: Elsevier
Language: English
Relation: Journal of Molecular Structure
Relation: Odame, F., Hosten, E.C., Lobb, K. and Tshentu, Z., 2020. Ultrasound promoted synthesis, characterization and computational studies of some thiourea derivatives. Journal of Molecular Structure, 1216, p.128302
Relation: Journal of Molecular Structure volume 1216 p. 128302 2020 1872-8014
Rights: Publisher
Rights: Use of this resource is governed by the terms and conditions of the Elsevier Terms and Conditions Statement (https://www.elsevier.com/legal/elsevier-website-terms-and-conditions)
Rights: Closed Access

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RU Department of Chemistry

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