S. Chandraju

FT-IR, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-nitrobenzoate

2-(4-Chlorophenyl)-2-oxoethyl 3-nitrobenzoate is synthesized by reacting 4-chlorophenacyl bromide with 3-nitrobenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl 3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method.

Oxidation of L-glutamine by manganese(iii) in aqueous sulfuric acid, acetic acid, and pyrophosphate media: A kinetic and mechanistic study

Manganese(III) solutions were prepared by known electrochemical methods in sulfuric acid, acetic acid, and pyrophosphate media. The nature of the oxidizing species present in manganese(lll) solutions was characterized by spectrophotometric and redox potential measurements. Kinetics of oxidation of L-glutamine by manganese(III) in sulfuric acid (1.5 M), acetic acid (60% v/v), and pyrophosphate (pH = 1.3) media at 313 K, 323 K, and 328 K, respectively, have been studied. Three different rate laws have been obtained for the three media. Effects of varying ionic strength, solvent composition, and added anions, such as fluoride, chloride, perchlorate, pyrophosphate, and bisulfate, have been investigated. There is evidence for the existence of free radicals as transient species. Activation parameters have been evaluated using Arrhenius and Eyring plots. Mechanisms consistent with the observed kinetic data have been proposed and discussed

Kinetics of oxidation of l-lysine and l-phenylalanine by anodically-generated manganese(III) in aqueous ethanoic acid

Summary[Mn(OAc)3] was prepared by the electrolytic oxidation of Mn(OAc)2 in aqueous AcOH. The electrogenerated MnIII species was characterized by spectroscopic and redox potential studies. The kinetics of oxidation of the amino acids (AA) l-lysine and l-phenylalanine by the MnIII in aqueous AcOH were investigated and the rate law:

Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods.

rate = k\left[ {Mn^{III} } \right]^x \left[ {AA} \right]_0 \left[ {OAc^ - } \right]^x \left[ {H^ + } \right]^{ - x}

Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: a comparative DFT study

where x = 0.5 was observed. The effects of addition of the reduced product [MnII] and anions such as F-, Cl- and ClOinf4sup−were investigated. Solvent isotope studies in D2O (40% v/v) showed that the reaction rate decreases in D2O medium. A mechanism consistent with the observed results is proposed and discussed.

Manganese(III) Oxidation of L-Lysine and L-Histidine in Pyrophosphate Solution: A Kinetic and Mechanistic Study

A novel (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one [C17H11ClOS] compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometrical parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of the density functional theory method, employing, the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The compound crystallizes in the monoclinic space group P2₁/c with the unit cell parameters a=5.7827(8)Å, b=14.590(2)Å, c=16.138(2)Å and β=89.987 (°). The CC bond of the central enone group adopts an E configuration. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally.

Conformational studies of 2-(4-bromophenyl)-2-oxoethyl benzoates

2-(4-Chlorophenyl)-2-oxoethyl 3-methylbenzoate is synthesized by reacting 4-chlorophenacyl bromide with 2-methylbenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl-3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method.

Anodically generated manganese(III) oxidation of L-serine and DL-threonine in aqueous acetic acid medium: Kinetics and mechanism

The structure of 2-acetyl-5-chlorothiophene (ACT) has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of ACT (C6H5ClOS) have been examined by the density functional theory, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments have been investigated by the potential energy distribution analysis. ACT crystallizes in monoclinic space group C2/c with the O,S-cis isomer. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally.