Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate

A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (<b>DBH</b>) was prepared. The crystal structure confirmed that it b...

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Autores principales:	Wulan Zeng, Xia Wang, Yunju Zhang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	5,6-dimethyl-1H-benzo[d]imidazole crystal structure DFT calculation vibrational frequencies thermodynamic properties Crystallography QD901-999
Acceso en línea:	https://doaj.org/article/a983f211315046ddbece6c543b60cc9a
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spelling	oai:doaj.org-article:a983f211315046ddbece6c543b60cc9a2021-11-25T17:19:19ZCrystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate10.3390/cryst111113932073-4352https://doaj.org/article/a983f211315046ddbece6c543b60cc9a2021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1393https://doaj.org/toc/2073-4352A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (<b>DBH</b>) was prepared. The crystal structure confirmed that it belongs to triclinic, P-1 space group. The title compound includes one (C<sub>19</sub>H<sub>21</sub>O<sub>8</sub>)<sup>−</sup> anion, one (C<sub>9</sub>H<sub>11</sub>N<sub>2</sub>)<sup>+</sup> cation and one water molecule, which assembled into a 2D-net framework by O–H···O and N–H···O hydrogen bonds. The quantum chemical computations using the B3LYP/6-311G (d, p) basis level of theory reveal that the optimized geometric structure is suitable to study the molecule. The theoretically simulated FT-IR spectra and electronic spectra of <b>DBH</b> are compared with experimental data. The results show that the B3LYP/6-311g (d, p) method fits well with the molecular structure. In addition, the thermodynamic properties have also been studied to determine the nature of the <b>DBH</b>.Wulan ZengXia WangYunju ZhangMDPI AGarticle5,6-dimethyl-1H-benzo[d]imidazolecrystal structureDFT calculationvibrational frequenciesthermodynamic propertiesCrystallographyQD901-999ENCrystals, Vol 11, Iss 1393, p 1393 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	5,6-dimethyl-1H-benzo[d]imidazole crystal structure DFT calculation vibrational frequencies thermodynamic properties Crystallography QD901-999
spellingShingle	5,6-dimethyl-1H-benzo[d]imidazole crystal structure DFT calculation vibrational frequencies thermodynamic properties Crystallography QD901-999 Wulan Zeng Xia Wang Yunju Zhang Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
description	A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (<b>DBH</b>) was prepared. The crystal structure confirmed that it belongs to triclinic, P-1 space group. The title compound includes one (C<sub>19</sub>H<sub>21</sub>O<sub>8</sub>)<sup>−</sup> anion, one (C<sub>9</sub>H<sub>11</sub>N<sub>2</sub>)<sup>+</sup> cation and one water molecule, which assembled into a 2D-net framework by O–H···O and N–H···O hydrogen bonds. The quantum chemical computations using the B3LYP/6-311G (d, p) basis level of theory reveal that the optimized geometric structure is suitable to study the molecule. The theoretically simulated FT-IR spectra and electronic spectra of <b>DBH</b> are compared with experimental data. The results show that the B3LYP/6-311g (d, p) method fits well with the molecular structure. In addition, the thermodynamic properties have also been studied to determine the nature of the <b>DBH</b>.
format	article
author	Wulan Zeng Xia Wang Yunju Zhang
author_facet	Wulan Zeng Xia Wang Yunju Zhang
author_sort	Wulan Zeng
title	Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
title_short	Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
title_full	Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
title_fullStr	Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
title_full_unstemmed	Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
title_sort	crystal structure, thermodynamic properties and dft studies of 5,6-dimethyl-1h-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/a983f211315046ddbece6c543b60cc9a
work_keys_str_mv	AT wulanzeng crystalstructurethermodynamicpropertiesanddftstudiesof56dimethyl1hbenzodimidazol3ium324dioxo15dioxaspiro55undecan3ylidenemethyl24dioxo15dioxaspiro55undecanehydrate AT xiawang crystalstructurethermodynamicpropertiesanddftstudiesof56dimethyl1hbenzodimidazol3ium324dioxo15dioxaspiro55undecan3ylidenemethyl24dioxo15dioxaspiro55undecanehydrate AT yunjuzhang crystalstructurethermodynamicpropertiesanddftstudiesof56dimethyl1hbenzodimidazol3ium324dioxo15dioxaspiro55undecan3ylidenemethyl24dioxo15dioxaspiro55undecanehydrate
_version_	1718412550794641408

Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate

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