Potassium 3-oxo-2,3-dihydro-1H-inden-4-olate: Formation, molecular and electronic structure

Mark Sigalov; Bagrat Shainyan; Irina Sterkhova

doi:10.1016/j.molstruc.2016.06.023

Potassium 3-oxo-2,3-dihydro-1H-inden-4-olate: Formation, molecular and electronic structure

Mark Sigalov, Bagrat Shainyan, Irina Sterkhova

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Unlike 1-indanone, 7-hydroxy-1-indanone does not enter the base-catalyzed condensation reaction with 1H-pyrrole-2-carbaldehyde but, instead, gives the salt, potassium 3-oxo-2,3-dihydro-1H-inden-4-olate dihydrate. X-ray analysis, NMR, IR, UV spectroscopy, DFT and MP2 calculations allowed to prove the chelate structure of the salt and to estimate the effect of chelation on the spectral properties as well as to explain the specific reactivity.

Original language	English
Pages (from-to)	44-48
Number of pages	5
Journal	Journal of Molecular Structure
Volume	1123
DOIs	https://doi.org/10.1016/j.molstruc.2016.06.023
State	Published - 5 Nov 2016

Keywords

7-Hydroxy-1-indanone
Chelation
DFT, MP2 calculations
NMR, IR, UV spectroscopy
X-ray

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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10.1016/j.molstruc.2016.06.023

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title = "Potassium 3-oxo-2,3-dihydro-1H-inden-4-olate: Formation, molecular and electronic structure",

abstract = "Unlike 1-indanone, 7-hydroxy-1-indanone does not enter the base-catalyzed condensation reaction with 1H-pyrrole-2-carbaldehyde but, instead, gives the salt, potassium 3-oxo-2,3-dihydro-1H-inden-4-olate dihydrate. X-ray analysis, NMR, IR, UV spectroscopy, DFT and MP2 calculations allowed to prove the chelate structure of the salt and to estimate the effect of chelation on the spectral properties as well as to explain the specific reactivity.",

keywords = "7-Hydroxy-1-indanone, Chelation, DFT, MP2 calculations, NMR, IR, UV spectroscopy, X-ray",

author = "Mark Sigalov and Bagrat Shainyan and Irina Sterkhova",

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year = "2016",

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doi = "10.1016/j.molstruc.2016.06.023",

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T1 - Potassium 3-oxo-2,3-dihydro-1H-inden-4-olate

T2 - Formation, molecular and electronic structure

AU - Sigalov, Mark

AU - Shainyan, Bagrat

AU - Sterkhova, Irina

PY - 2016/11/5

Y1 - 2016/11/5

N2 - Unlike 1-indanone, 7-hydroxy-1-indanone does not enter the base-catalyzed condensation reaction with 1H-pyrrole-2-carbaldehyde but, instead, gives the salt, potassium 3-oxo-2,3-dihydro-1H-inden-4-olate dihydrate. X-ray analysis, NMR, IR, UV spectroscopy, DFT and MP2 calculations allowed to prove the chelate structure of the salt and to estimate the effect of chelation on the spectral properties as well as to explain the specific reactivity.

AB - Unlike 1-indanone, 7-hydroxy-1-indanone does not enter the base-catalyzed condensation reaction with 1H-pyrrole-2-carbaldehyde but, instead, gives the salt, potassium 3-oxo-2,3-dihydro-1H-inden-4-olate dihydrate. X-ray analysis, NMR, IR, UV spectroscopy, DFT and MP2 calculations allowed to prove the chelate structure of the salt and to estimate the effect of chelation on the spectral properties as well as to explain the specific reactivity.

KW - 7-Hydroxy-1-indanone

KW - Chelation

KW - DFT, MP2 calculations

KW - NMR, IR, UV spectroscopy

KW - X-ray

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DO - 10.1016/j.molstruc.2016.06.023

M3 - Article

AN - SCOPUS:84974625167

SN - 0022-2860

VL - 1123

SP - 44

EP - 48

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Potassium 3-oxo-2,3-dihydro-1H-inden-4-olate: Formation, molecular and electronic structure

Abstract

Keywords

ASJC Scopus subject areas

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