Sengeny Periandy

Kanchi Mamunivar Centre for Post Graduate Studies | KMCPGS · Department of Physics

Aims To synthesise (2E)-3-[3-(benzyloxy) phenyl]-1-(4’-chlorophenyl)-2-propen-1-one [BPClPO] and perform DFT and molecular docking analysis of the synthesized compound to better understand its medicinal properties. Background The parent molecule in the skeleton of this chalcone is the benzyloxy phenyl, which is linked to the chlorophenylpropen at...

Spectral and quantum chemical studies have been undertaken on 4-Chloro phenyl acetyl chloride in this study. The Density Functional Theory (DFT), using B3LYP functional and 6-311++G (d,p) basis set, was used along with recorded spectra. Potential energy scan analyses were carried out to find out the stable conformers. FT-IR and FT-Raman spectra wer...

The crystal for organic compound; 1,8-anthracenedimethanol was grown using slow evaporation method. The crystal was characterized morphologically, structurally, optically, spectroscopically and their results were validated by obtaining theoretical data from standard HF and DFT-B3LYP/6311++G(d,p) calculations. The molecular space group for organic p...

In this systematic work, the 4-Dimethylamino-4′-Nitrobiphenyl Semi organic single crystal was grown by slow evaporation method for evaluating non linear optical gradient. The molecular model for arranging interplanes of crystal was optimized and the raw crystal was cleaved for optimizing and determining optical axis. The as-prepared crystal was ele...

(2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized using Claisen-Schmidt condensation techniques. The target molecule was simulated with the transient coordinate analysis embedded in the quantum mechanical methods and reaction graph was plotted. The most...

The Spectroscopic profile of p-Bromo-dl-phenylalanine was examined using FT-IR, FT-Raman, UV, 1H, and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated, and assigned the fundame...

The compound (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one (DClTP) was synthesized and analyzed using FT-IR, FT-Raman and ¹H and¹³C NMR spectroscopic tools. The Gaussian computations were carried out by DFT method using B3LYP functional and 6-311G(d,p) as basis sets. The ¹³CNMR and ¹H NMR were calculated by using the Gauge Inde...

The new organic composite crystal was grown from 2-Chloro-4-nitro-N-methylaniline compound using Bridgman method and the grown crystal was characterized morphologically, optically, opto-electronically using suitable analytical tools. All the theoretical data were obtained for interpreting physical, chemical and optical characteristics of chemical s...

The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, 1H and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6-311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and...

The change in the chemical environment of the benzene upon the addition of nitro and hydrazide groups was studied through natural bonded orbital (NBO) and frontier molecular orbital (FMO) analysis. The computed highest molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) are displayed with kubo energy gap, which show the differ...

The molecular geometry and several spectroscopic spectral data were recorded and correlated with quantum mechanical calculation for 3-formyl 6-methylchromone molecule (3F6MC), a potential anticancer agent. The molecular geometry of 3F6MC was optimized by B3LYP/6-311G(d,p) method. The spectral characterization were studied for 3F6MC molecule by reco...

The newly synthesized (E)-1-(4-Bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one (BTBP) was analyzed by FT-IR (4000-400 cm⁻¹) and FT-Raman (4000-100 cm⁻¹) spectra in solid phase and ¹H and ¹³C NMR in DMSO solution. The optimized geometry of the compound was computed by B3LYP gradient computation employed with high level B3LYP/6-311G(d,p) basis s...

In this work, the molecular spectroscopic technique was used in a nonconventional way to predict the drug mechanism action of the drug compound, Ethionamide. The formatted molecular charge levels, due to the injection of substitutions in suitable positions, were measured. The molecular geometry distortion by the adoption of ligands in the ring syst...

In this attempt, in order to obtain high-quality NLO crystal, organic compound; 3-(3,4-Dihydroxyphenyl)-L-Alanine crystal was fabricated. The organic-composite crystal was characterized by crystallographic and spectroscopic tools. The NLO supported parameters like crystal lattice (orthorhombic) and space group (P212121) examined and validated by XR...

The optimized structure of title compound 3-(1H-imidazole-1-yl)-1-phenylpropan-1-ol (3HIP) was predicted according to the density functional theory (DFT) using the B3LYP method with 6-311G (d,p) basis set. Computed structural parameters of 3HIP were compared with X-ray diffraction data. Recorded and computed wavenumbers were assigned according to t...

Spectral features of 4-(methylamino)-3-nitrobenzoic acid (MNA) have been probed by the techniques of Fourier transform infrared, Raman and UVevisible combined with density functional theory calculations at the B3LYP level with 6-311++G(d,p) basis set. By using potential energy distribution the detailed interpretation of vibrational spectral assignm...

FT-IR (4000-500 cm-1) and FT-Raman (4000-100 cm-1) spectra of 2,4 -Dicholoro phenoxy acetic acid in the liquid phase were recorded and vibrational modes were discussed. 13C and 1H NMR spectra were recorded in the CDCl3 (deuterated chloroform) solvent phase and the UV-Visible spectrum (400-200 nm) in the Ethanol phase and the results are analyzed ba...

The drug; 2-Imino-5-phenyl-4-oxazolidinone was investigated spectroscopically in order to explore the medication and Pharmo-potential activity due to the structural arrangement. The structural and biological data were extracted by performing quantum chemical computations and the properties were interpreted by the data analysis. The drug activeness...

The drug; 2-Imino-5-phenyl-4-oxazolidinone was investigated spectroscopically in order to explore the medication and Pharmo-potential activity due to the structural arrangement. The structural and biological data were extracted by performing quantum chemical computations and the properties were interpreted by the data analysis. The drug activeness...

The molecular and biological properties of 4-Chloro-2-methylphenoxy acetic acid constructed by addition of appropriate ligands on suitable place of phenoxy acidic acid have been sumptuously interpreted in this research work. The investigation made using experimental tools such as FT-IR, FT-Raman, NMR and UV-Visible spectroscopy and theoretical tool...

Detailed physical, chemical, thermal and circular vibrational investigations have been made on FT-IR, FT-Raman, NMR and UV–Visible spectra of m-xylene-4-sulphonic acid. The modification of the basic property of the base compound favoured by the asymmetric orientation of the charge levels among the atoms of the compound has been discussed in detail....

The pharmacodynamic activity on the organic structure of benzoyl peroxide has been analysed by molecular spectroscopical tools (IR, Raman, nuclear magnetic resonance and UV–visible). Simultaneously, the results obtained in the experimental process are verified by performing Quantum Gaussian computational calculations with higher-order basis sets. T...

The antibiotic activity of 2-amino-4,6-dimethylpyrimidine has been analyzed using molecular spectroscopy tools. The biological activity was interpreted and drug likeness was evaluated by calculating biological parameters. The activeness of the internal molecular parts was assessed by the assignment of fundamental modes of vibrations. The chromophor...

The promising anti-Candida agent, 4-chlorophenyl ({[1E-3(1H-imidazole-1-yl)-1-phenylpropylidene} oxy)methanone (4-CPIPM) was comprehensively characterized by FT-IR, FT-Raman, UV, as well as 1 H and 13C spectroscopic techniques. The theoretical calculations in the current study utilized Gaussian 09 W software with DFT approach of the B3LYP/6-311þþG(...

The salicylic acid is a derivative of carboxylic acid and it is widely used as an antimicrobial and antifungal agent in food industry [1,2]. In addition to that, the salicylic acid and its derivatives are acted as an intestinal antiseptic agent for the treatment of rheumatic fever [3]. In the past few decades, it is very important demanding for the...

The pharmaceutical important adenine was investigated theoretically and the data are compared with the experimental results. The geometrical and vibrational analyses were carried out on the confirmed stable structure of the compound. The chemical shift and electronic spectra of the title compound were carried out and compared with experimental data...

The Fourier-Transform infrared and FT-Raman spectra of Methylphenylcyclopropenone (MPCP) were recorded in the region 4000–100 cm⁻¹. Quantum mechanical calculation of energies, geometrical structure and vibrational wavenumbers of MPCP were carried out using density functional B3LYP method with 6-31G++(d,p) and 6-311G++(d,p) basis set. The computed w...

The title compound was analyzed, by recording FT-IR (4000-400 cm⁻¹) and FT-Raman (4000-100 cm⁻¹) spectra in solid phase, ¹H and ¹³C NMR in CDCl3 (deuterated chloroform) and UV spectrum (200–400 nm) in solid phase and in ethanol solution. Conformational analysis was done using semi-empirical method PM6. The computed wavenumbers obtained from B3LYP a...

The chemical and pharmacological activity of the compound; 1-benzylimidazole has been interpreted using vibrational, NMR and UV-Visible spectroscopic tools. The necessary data obtained by recording spectra of FT-IR, FT-Raman, NMR and UV-Visible. ¹H and ¹³C NMR spectral chemical shift have been observed and investigated for the interpretation of ori...

The Detailed physical, chemical, thermal and circular vibrational investigations have been made on FT-IR, FT-Raman, NMR and UV-Visible spectra of 2,5-Dimethoxy-4-ethylamphetamine. The modification of the basic property (deficit hyperactivity disorder) of the base compound (Amphetamine) is favoured by the insertion of two methoxy and ethyl-methyl gr...

The title compound, 1-(4-Methylbenzyl) piperazine, was analyzed by recording FT-IR (4000-400 cm⁻¹) and FT-Raman (4000-100 cm⁻¹) spectra in solid phase, ¹H and ¹³C NMR in CDCl3 (deuterated chloroform) and UV spectrum (200–400 nm) in solid phase and in ethanol solution. The different conformers of the compound and their minimum energies were studied...

The pharmaceutical compound; Phenacetin was investigated by analyzing FT-IR, FT-Raman and ¹H & ¹³C NMR spectra. The hybrid efficient computational calculations performed for computing physical and chemical parameters. The cause of pharmaceutical activity due to the substitutions; carboxylic, methyl and amine groups in appropriate positions on the p...

FT-IR (4000–400 cm⁻¹) and FT-Raman (4000–100 cm⁻¹) spectra of (R)-2-Methylamino-1-Phenylethanol have been recorded in solid phase, ¹H and ¹³C NMR in deuterated chloroform (CDCl3) phase and UV spectrum (200–400 nm) in solid phase and in ethanol solution. The different conformers of the compound and their minimum energies were studied by potential en...

The spectroscopic and molecular modeling (MM) study includes, FT-IR, FT-Raman and 13C NMR and 1H NMR spectra of the Benzene sulfonamide were recorded for the analysis. The observed experimental and theoretical frequencies (IR and Raman) were assigned according to their distinctive region. The present study of this title molecule have been carried o...

A systematic spectroscopic study of (R)-2-Amino-1-Phenylethanol was carried out using FT-IR, FT-Raman, NMR and UV analysis. FT-IR (4000–400 cm−1) and FT-Raman (4000–100 cm−1) spectrum of the title molecule were recorded in solid phase, the 1H and 13C NMR spectra were recorded in CDCl3 (deuterated chloroform) solution phase and the UV–Vis (200–800 n...

The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum computations by density functional theories. The FT-IR (4000 - 400 cm-1) and FT-Raman (4000-100 cm-1) spectra are recorded in solid phase, the 1H and 13C NMR spectra in DMSO phase and the UV spectrum (2...

In this paper, the spectral analysis of 1-phenyl-2-nitropropene is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum mechanical computations using ab-initio and density functional theories. The FT-IR (4000-400cm(-1)) and FT-Raman (4000-100cm(-1)) spectra were recorded in solid phase, the (1)H a...

This work deals with FT-IR, FT-Raman and FT-NMR spectral analysis and NBO, NLO, HOMO-LUMO and electronic transitions studies on veratrole. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands were interpreted with the aid of structure optimizations and geometrical parameter calculations based on Hartre...

In this work, the vibrational spectral analysis was carried out by using Raman and infrared spectroscopy in the range 100-4000cm(-1)and 50-4000cm(-1), respectively, for 2,2,4-Trimethyl Pentane, TMP (C8H18) molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of st...

In this present study, an organic compound Isonicotinic acid methyl ester (INAME) was structurally characterized by FTIR, FT-Raman, and NMR and UV spectroscopy. The optimized geometrical parameters and energies of all different and possible conformers of INAME are obtained from Density Functional Theory (DFT) by B3LYP/6-311++G(d,p) method. There ar...

The FTIR, FT-Raman, 13 C NMR and 1 H NMR spectra of the sulphanilamide were recorded. The observed fundamental wavenumbers (IR and Raman) were assigned. The hybrid computational calculations have been carried out by HF and DFT (B3LYP) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets. The modifications of the structure of the compound due to t...

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the Propylbenzene were recorded and the fundamental vibrational frequencies were tabulated and assigned. The Gaussian hybrid computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets and the corresponding res...

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the (2,4,5-Trichlorophenoxy) Acetic acid are recorded. The observed fundamental frequencies (IR and Raman) are assigned according to their distinctiveness region. The hybrid computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-...

The FTIR and FT-Raman spectra of 4-bromomethyl-5-methyl-1,3-dioxol-2-one and 4,5-bis(bromomethyl)-1,3-dioxol-2-one have been recorded in the regions 4000–400 and 4000–100 cm−1, respectively. The geometry of the compounds are optimised with B3LYP method using 6-311++G∗∗ and cc-pVTZ basis sets to characterise all the structural parameters. The optimi...

In this work, the molecular structure, vibrational, UV and NMR spectra of 3-methoxyaniline (abbreviated as 3MOA, C7H9NO) were studied. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies were calculated by using the Hartree–Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-31...

The FTIR and FT-Raman spectra of 2-chloro-5-nitropyridine (C 5 H 3 ClNO 2) molecule has been recorded. The structural parameters and spectroscopic data of the molecule in the ground state have been calculated using ab-initio Hartree– Fock and Density functional method (B3LYP/B3PW91) employing the 6-31+G(d,p), and 6-311++G(d,p) basis sets. The vibra...

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LY...

The spectra (FT-IR and FT-Raman) of the present compound; 2-amino-4-chlorophenol (2A4CP) were recorded in the range of 4000-100cm(-1). All the computational calculations were made in the ground state using the HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets. From potential energy surface calculation, there are t...

The FTIR and FT-Raman vibrational spectra of 4-actetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile molecules have been recorded in the range 4000–400 and 4000–100 cm−1, respectively. The complete vibrational assignment and analysis of the fundamental modes of the most stable geometry of the compounds were carried out using the ex...

In this work, the vibrational spectral analysis was carried out by using Raman and infrared spectroscopy in the range 100-4000cm(-1) and 50-4000cm(-1), respectively, for the title molecules. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and...

In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C(6)H(4)NCl(3), abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF...