ChemInform Abstract: ANTIALLERGIC ACTIVITY OF ALPHA‐NITROACETOPHENONES

Buckle, Derek R.; Cantello, Barrie C. C.; Morgan, Neil J.; Smith, Harry; Spicer, Barbara A.

doi:10.1002/chin.197541191

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“…It is due to the substitutions of the bromine atom, oxygen atom and CH2Br groups in the place of H atoms (see Table 2). The results of C-C bonds lengths are very good correlated with the literature [6,7,15,18,21,[25][26][27][28] for the structurally similar molecules.…”

Section: Geometrical Structuressupporting

confidence: 85%

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The Spectroscopic Analysis of 2,4'-Dibromoacetophenone Moleculeby Using Quantum Chemical Calculations

Kose¹

2016

ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY a - Applied Sciences and Engineering

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A spectroscopic investigation, used quantum chemical calculations, of 2,4'-dibromoacetophenone (2,4'-DBrA) molecule have been obtained in this paper. The calculations were supported the experimental results by IR, 1 H and 13 C NMR techniques. Geometrical parameters and optimized energies of 2,4'-DBrA molecule were performed by density functional theory (DFT) B3LYP method 6-311++G(d,p) basis sets. After the geometry optimization of 2,4'-DBrA the vibrational spectra were obtained for this structure. The fundamental vibrations were assigned to base on potential energy distribution (PED) of the vibrational modes by using VEDA 4 (Vibrational Energy Distribution Analysis) program. Density of states for total (TDOS), partial (PDOS) and also overlap population (OPDOS) analysis were obtained. 1 H and 13 C NMR chemical shifts were recorded by using the gauge-invariant atomic orbital (GIAO) method. Besides, electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT). Also, molecular electrostatic potential surface (MEPs) and thermodynamic properties were calculated for title molecule. The results are showed consistent with the obtained experimental results.

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Section: Geometrical Structuressupporting

confidence: 85%

“…Acetophenone and its derivatives have interesting biological, physicochemical and photochemical properties [1][2][3], also have very important pharmaceutical applications [4][5][6][7][8][9][10]. Acetophenone were exist in nature [11,12] and can be also acquired through the medium of various synthesis procedure [13,14].…”

Section: Introductionmentioning

confidence: 99%

The Spectroscopic Analysis of 2,4'-Dibromoacetophenone Moleculeby Using Quantum Chemical Calculations

Kose¹

2016

ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY a - Applied Sciences and Engineering

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ChemInform Abstract: ANTIALLERGIC ACTIVITY OF ALPHA‐NITROACETOPHENONES

Abstract: Aus den 2‐Nitro‐indan‐1,3‐dionen (I) entstehen mit Alkoholen die Spaltprodukte (II) und (III), die in Gegenwart von Säuren oder Basen miteinander und mit (I) im Gleichgewicht stehen.

Cited by 1 publication

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The Spectroscopic Analysis of 2,4'-Dibromoacetophenone Moleculeby Using Quantum Chemical Calculations

The Spectroscopic Analysis of 2,4'-Dibromoacetophenone Moleculeby Using Quantum Chemical Calculations

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