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Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid
... 4.7. Molecular electrostatic potential Molecular electrostatics is used extensively for interpreting potentials and predicting the reac- tive behavior of a wide variety of chemical systems in both ... See full document
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Experimental and Theoretical Investigation of the Molecular and Electronic Structure of 3 Acetoxy 2 Methylbenzoic Acid using Quantum Chemical Computational Calculations
... the structure and fundamental vibrations of benzoic acid and its derivatives are still being carried out, ...benzoic acid and substituted benzoic acids have been studied by various workers ... See full document
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Spectroscopic studies and molecular structure investigation on 2 chloro 4 (trifluoromethyl) pyridine: A combined experimental and DFT analysis
... proton chemical shift ( 1 H NMR) of organic molecules generally varies greatly with the electronic environment of the ...present investigation, the molecule under study contains three hydrogen atoms and all ... See full document
133
Vibration Modes Studies of 3,4,5-Trimethoxy Benzaldehyde, 4-Hydroxy-3-Methoxy Benzaldehyde and 4-Chloro Benzaldehyde Schiff Base of 2-Amino Pyridine- A Quantum Chemical Study
... coefficients (CC) of AM1 and PM3 methods are 0.986742 and 0.98184, respectively. However, the correlation coefficients for 2N-(4-chlorobenzalidine) aminopyridine (p-ClBAPy) Schiff base compound are 0.999646 and ... See full document
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Molecular structure, spectroscopic (FT IR, FT Raman, NMR) studies and first order molecular hyperpolarizabilities of 5 amino 2 hydroxybenzoic acid (5A2HBA) by ab initio HF and density functional method
... of 5-amino-2-hydroxybenzoic acid (5A2HBA) have been recorded in the regions 4000–400 and 4000–100 cm −1 , ...respectively. 5-amino-2-hydroxybenzoic acid is used as ... See full document
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Spectroscopic studies and structure determination of Schiff base derived from 5 bromosalicylaldehyde and 4 aminobenzoic acid
... of 5-bromo salicylaldehyde (5 mmol in 25 mL) was added to a methanolic solution of 4-aminobenzoic acid (5 mmol in 15 mL) at room ... See full document
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Mortar Pestle and Microwave Assisted Regioselective Nitration of Aromatic Compounds in Presence of Certain Group V and VI Metal Salts under Solvent Free Conditions
... systems, offers a further advantage of this heating tech- nology. In order to check for a possible specific (not purely thermal) microwave effect, CEM model bench mate microwave oven was used [44]. Under conventional ... See full document
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Quantum Chemical Analysis of Inhibitive Effect of Pyrimidine Derivative on Mild Steel in Neutral Aqueous Media
... a chemical additive which when added to a corrosive aqueous environment reduces the rate of metal ...surface, chemical structure of the inhibitor and the type of corrosive medium ... See full document
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2 Amino 5 bromopyridinium 5 chloro 2 hydroxybenzoate
... solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, ... See full document
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2 Amino 2′ chloro 5 methylbenzophenone
... Fig. 2, the carbonyl O atom acts as a double hydrogen-bond receptor, involved in not only an intra- molecular N—H O hydrogen bond with one amine H atom to form a six-membered ring, but also an ... See full document
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Structural and spectroscopic characterization of 4 methylumbelliferone: a combined experimental and computational study
... very useful in research of molecular structure with its physiochemical property relationship (Okulik, 2005). The different values of the electrostatic potential are represented by different colors. The ... See full document
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Vibrational Spectroscopic Studies of 4-Chloro-3-Methylphenol
... The IR and Raman spectra of 4-chloro-3-methylphenol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated using Gaussian09 software. Calculations were performed by HF and DFT ... See full document
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4 Amino 2 chloro 5 nitro 6 (propylamino)pyrimidine
... of 4-amino-2,6-dichloro- 5-nitropyrimidine with respect to various amine ...The structure determination allowed unambiguous assignment of the regioselectivity of the substitution of the ... See full document
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2 Amino 5 chloro 1,3 benzoxazole
... O1 0.0157 (5) 0.0231 (6) 0.0112 (5) −0.0035 (4) 0.0015 (4) 0.0023 (4) C2 0.0164 (7) 0.0184 (7) 0.0149 (7) −0.0024 (6) 0.0015 (5) −0.0012 (5) N21 0.0190 (7) 0.0374 (8) ... See full document
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Synthesis, molecular structure, spectroscopic and computational studies on 4-(2-(2-(2-formylphenoxy)ethoxy)ethoxy)phthalonitrile as Functionalized Phthalonitrile
... the chemical and physical proper- ties of these molecules to be regulated, which is an extraordinary feature for material science and al- lows these compounds to be used in many applica- tions such as ... See full document
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Ethyl 5 amino 1 (4 chloro 2 nitrophenyl) 1H pyrazole 4 carboxylate
... relationship of the active site of metalloproteins (Dardari et al., 2006) and for the preparation of commercially important dyestuffs (Baroni & Kovyrzina, 1961; Neunhoeffer et al.,1959). As part of our ongoing ... See full document
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Role of electrostatic interactions for ligand recognition and specificity of peptide transporters
... region. Amino acid sequence alignment was performed with Clustal Omega ...of amino acid residues is according to their physicochemical properties, namely small and hydrophobic (including ... See full document
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Development of Method for Extractive Spectrophotometric Determination of Zn (II) with of 2 [2 (4 CHLORO BENZOTHIOZOLE)IMINO] 5 NITRO PHENOL as an Analyticalreagent
... Zinc is an important element for human being including animal at trace level. It is an industrially important element as a biological nutrient, epidemiological preventive, toxicant and environmental pollutant [1-6]. It ... See full document
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3 [(5 Chloro 2 hydroxybenzylidene)amino] 2 sulfanylidene 1,3 thiazolidin 4 one
... solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare ... See full document
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Synthesis and Characterization of SomeBiologically Potent 2-(2-butyl-4-chloro-1H-imidazol-5-yl)-4H-chromen-4-onederivatives
... characteristic doublet signals at 7.82δdue to olefinic proton αH, J≈15.98Hz and 6.90 δ due to olefinic proton βH, J≈15.98Hz indicating the trans geometry.The phenolicproton (2’-OH) was observed as a singlet at ... See full document
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