STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS

STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS

This paper reported that the combined X-ray diffraction and DFT computational study on molecular structure of the title compound, [C27H25N3O2S]. The compound contains a cyclobutane, a triazole and three phenyl rings. The molecular geometry of the compound was brought to light by X-ray single crystal...

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Autores principales: ŞEN,FATIH, YILMAZ,IBRAHIM, DINÇER,MUHARREM, CUKUROVALI,ALAADDIN
Lenguaje:English
Publicado: Sociedad Chilena de Química 2015
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400009
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spelling oai:scielo:S0717-970720150004000092016-02-23STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONSŞEN,FATIHYILMAZ,IBRAHIMDINÇER,MUHARREMCUKUROVALI,ALAADDINThis paper reported that the combined X-ray diffraction and DFT computational study on molecular structure of the title compound, [C27H25N3O2S]. The compound contains a cyclobutane, a triazole and three phenyl rings. The molecular geometry of the compound was brought to light by X-ray single crystal structure determination. X-ray study shows that the title compound has a weak intermolecular C-O···π interaction as well as many D-H···A and D-H···π hydrogen bonds. The initial guess on the compound was first obtained from the X-ray coordinates which were optimized by Density Functional Theory (DFT)/B3LYP method with 6-31G(d, p) and 6-31G+(d, p) as basis sets. DFT electronic structures were compared to the experimentally determined molecular structure in the solid state.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.60 n.4 20152015-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400009en10.4067/S0717-97072015000400009
institution Scielo Chile
collection Scielo Chile
language English
description This paper reported that the combined X-ray diffraction and DFT computational study on molecular structure of the title compound, [C27H25N3O2S]. The compound contains a cyclobutane, a triazole and three phenyl rings. The molecular geometry of the compound was brought to light by X-ray single crystal structure determination. X-ray study shows that the title compound has a weak intermolecular C-O···π interaction as well as many D-H···A and D-H···π hydrogen bonds. The initial guess on the compound was first obtained from the X-ray coordinates which were optimized by Density Functional Theory (DFT)/B3LYP method with 6-31G(d, p) and 6-31G+(d, p) as basis sets. DFT electronic structures were compared to the experimentally determined molecular structure in the solid state.
author ŞEN,FATIH
YILMAZ,IBRAHIM
DINÇER,MUHARREM
CUKUROVALI,ALAADDIN
spellingShingle ŞEN,FATIH
YILMAZ,IBRAHIM
DINÇER,MUHARREM
CUKUROVALI,ALAADDIN
STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS
author_facet ŞEN,FATIH
YILMAZ,IBRAHIM
DINÇER,MUHARREM
CUKUROVALI,ALAADDIN
author_sort ŞEN,FATIH
title STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS
title_short STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS
title_full STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS
title_fullStr STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS
title_full_unstemmed STRUCTURAL FEATURES OF 2-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(3-METHYL-3-PHENYLCYCLOBUTYL) ETHANONE: X-RAY DIFFRACTION AND DFT CALCULATIONS
title_sort structural features of 2-(4,5-diphenyl-4h-1,2,4-triazol-3-yl)thio)-1-(3-methyl-3-phenylcyclobutyl) ethanone: x-ray diffraction and dft calculations
publisher Sociedad Chilena de Química
publishDate 2015
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400009
work_keys_str_mv AT 350enfatih structuralfeaturesof245diphenyl4h124triazol3ylthio13methyl3phenylcyclobutylethanonexraydiffractionanddftcalculations
AT yilmazibrahim structuralfeaturesof245diphenyl4h124triazol3ylthio13methyl3phenylcyclobutylethanonexraydiffractionanddftcalculations
AT dincermuharrem structuralfeaturesof245diphenyl4h124triazol3ylthio13methyl3phenylcyclobutylethanonexraydiffractionanddftcalculations
AT cukurovalialaaddin structuralfeaturesof245diphenyl4h124triazol3ylthio13methyl3phenylcyclobutylethanonexraydiffractionanddftcalculations
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