Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives

A series of some novel 1,2,4-triazol-5(4H)-one derivatives were designed and synthesized under microwave irradiation via multistep reaction. The structures of 1,2,4-triazoles were confirmed by 1H NMR, MS, FTIR, and elemental analysis. The antifungal activities of 1,2,4-triazoles were determined. The...

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Main Authors:	Na-Bo Sun, Jian-Zhong Jin, Fang-Yue He
Format:	Article
Language:	English
Published:	Hindawi Limited 2015-01-01
Series:	BioMed Research International
Online Access:	http://dx.doi.org/10.1155/2015/916059

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spelling	doaj-c6c62a7388544623b7aa26f241d3e5322020-11-24T21:43:00ZengHindawi LimitedBioMed Research International2314-61332314-61412015-01-01201510.1155/2015/916059916059Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone DerivativesNa-Bo Sun0Jian-Zhong Jin1Fang-Yue He2College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou, Zhejiang 310015, ChinaCollege of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou, Zhejiang 310015, ChinaCollege of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou, Zhejiang 310015, ChinaA series of some novel 1,2,4-triazol-5(4H)-one derivatives were designed and synthesized under microwave irradiation via multistep reaction. The structures of 1,2,4-triazoles were confirmed by 1H NMR, MS, FTIR, and elemental analysis. The antifungal activities of 1,2,4-triazoles were determined. The antifungal activity results indicated that the compounds 5c, 5f, and 5h exhibited good activity against Pythium ultimum, and the compounds 5b and 5c displayed good activity against Corynespora cassiicola. Theoretical calculation of the compound 5c was carried out with B3LYP/6-31G (d). The full geometry optimization was carried out using 6-31G(d) basis set, and the frontier orbital energy and electrostatic potential were discussed, and the structure-activity relationship was also studied.http://dx.doi.org/10.1155/2015/916059
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Na-Bo Sun Jian-Zhong Jin Fang-Yue He
spellingShingle	Na-Bo Sun Jian-Zhong Jin Fang-Yue He Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives BioMed Research International
author_facet	Na-Bo Sun Jian-Zhong Jin Fang-Yue He
author_sort	Na-Bo Sun
title	Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives
title_short	Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives
title_full	Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives
title_fullStr	Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives
title_full_unstemmed	Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives
title_sort	microwave assisted synthesis, antifungal activity, and dft study of some novel triazolinone derivatives
publisher	Hindawi Limited
series	BioMed Research International
issn	2314-6133 2314-6141
publishDate	2015-01-01
description	A series of some novel 1,2,4-triazol-5(4H)-one derivatives were designed and synthesized under microwave irradiation via multistep reaction. The structures of 1,2,4-triazoles were confirmed by 1H NMR, MS, FTIR, and elemental analysis. The antifungal activities of 1,2,4-triazoles were determined. The antifungal activity results indicated that the compounds 5c, 5f, and 5h exhibited good activity against Pythium ultimum, and the compounds 5b and 5c displayed good activity against Corynespora cassiicola. Theoretical calculation of the compound 5c was carried out with B3LYP/6-31G (d). The full geometry optimization was carried out using 6-31G(d) basis set, and the frontier orbital energy and electrostatic potential were discussed, and the structure-activity relationship was also studied.
url	http://dx.doi.org/10.1155/2015/916059
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Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives

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