Spectroscopic analysis, AIM, NLO and VCD investigations of acetaldehyde thiosemicarbazone using quantum mechanical simulations

Moorthy, N. S. Hari Narayana; Prabakar, P.C. Jobe; Ramalingam, S.; Govindarajan, M.; Gnanamuthu, S. Joshua; Pandian, G. V.

doi:10.1016/j.jpcs.2016.04.002

Cited by 12 publications

(6 citation statements)

References 29 publications

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“…According to the Mulliken charge analysis, both the carbons having rich positive due to the electron reduction in N and the related bonds called imine group. This circumstances causing the generation of antibiotic property in the compound which is supported by the literature [13]. The chemical shift of ketonic carbon C5 was 145 ppm which is due to the unequal shield breaking by the highly electronegative atom coupling.…”

Section: Nmr Examinationsupporting

confidence: 71%

“…The energy absorbance modulated electronic spectra, NBO and Frontier energy levels have been identified and validated using time-dependent SCF method with suitable basis set. In similar way, the 1 H and 13 C NMR chemical shifts on par with TMS were calculated by GIAO method using I-PCM model with B3LYP/6-311++G(2d,p). The dipole moment, chemical hardness, softness, electrophilicity index and chemical reactivity index were calculated from occupied and unoccupied energy levels.…”

Section: Computational Methodologymentioning

confidence: 99%

“…The FT-IR and FT-Raman spectra of the compound were recorded in Bruker IFS 66 V spectrometer and the instrument adopted with an FRA 106 Raman module equipped with a Nd:YAG laser source operating at 1.064 mm line widths with 200 mW power [13]. The well distinct 1 HNMR and 13 CNMR spectra were recorded using high resolution 1200 MHz FT-NMR spectrometer [14]. The UV-Vis spectrum was recorded in the range of 200 nm-800 nm, with the scanning interval of 0.2 nm, using the UV-1700 series instrument [15].…”

Section: Recording Profilementioning

confidence: 99%

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Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Susithra¹,

Ramalingam²,

Periandy

et al. 2018

Egyptian Journal of Basic and Applied Sciences

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The structural properties of Hypoxanthine compound related to molecular dynamic activity have been ornately interpreted in this methodical research work. The FT-IR, FT-Raman, NMR and UV-Visible spectral analysis has been carried out and the obtained results were validated using theoretical tools. The tautomerism of the compound has been monitored while analyzing the molecular structure regarding to describe unknown properties and applications. The displacement of chemical shift of core carbons in pyrimidine and Imidazole rings by the injection of @ O atom and the mechanism customized to induce chemical properties were interpreted. The electronic degeneracy pathway in the interaction orbitals was discussed by viewing the frontier molecular overlapping. The involvement of CT-complex transitions in non bonding molecular orbitals has been inspected. The QSAR properties, Ligand efficiency (LE), Lipophilic Efficiency (LipE), were calculated and reported for explaining biological activity of Hypoxanthine. The drug and biological activity of the present compound was interpreted and the capability of suitable applications has been interpreted. The VCD spectrum for the measurement of toxicity level was simulated and the rate of masking was examined.

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Section: Nmr Examinationsupporting

confidence: 71%

Section: Computational Methodologymentioning

confidence: 99%

Section: Recording Profilementioning

confidence: 99%

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Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Susithra¹,

Ramalingam²,

Periandy

et al. 2018

Egyptian Journal of Basic and Applied Sciences

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“…. The UV-visible spectrum was recorded in the range of 200 to 800 nm, with the scanning interval of 0.2 nm, using the UV-1700 series instrument [10].…”

Section: Physical Statementioning

confidence: 99%

Molecular structure-associated pharmacodynamic investigation on benzoyl peroxide using spectroscopic and quantum computational tools

Aarthi¹,

Ramalingam²,

Periandy

et al. 2018

Journal of Taibah University for Science

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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. The actual positions of internal compositions and purity of the compound are verified with the observations of fundamental and group frequency of the recorded pattern of the FT-IR and FT-Raman spectra. The chemical environment of different carbons existing in various entities for approving a drug property is keenly identified and distinguished. The energy level degeneracy among different Frontier molecular orbitals is viewed from the orbital overlapping interaction contour. The biological activity of the present compound is emphasized and correlated with the hyperpolarizability profile of the internal coordinate system of a molecular structure arrangement. The involvement of non-bonding molecular orbital for the inducement of drug reactivity is monitored from the observation of cluster electron transitions. The Gibbs energy for chemical reaction with augmented temperature is relatively discussed, and the continuum of chemical reaction is observed.

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“…The UV-Vis spectrum was recorded in the range of 200 nm to 800 nm, with the scanning interval of 0.2 nm, using the UV-1700 series instrument [12].…”

mentioning

confidence: 99%

Spectroscopic and computational (DFT-SCF) investigations on anti tuberculosis activity of Isonicotino hydrazide

Ramalingam¹

2018

JPPR

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The molecular spectroscopic investigations have been carried out to study the antibiotic activity of the Isonicotino hydrazide. The activity of the compositional parts was tested by fundamental modes of vibrations of various bonds of the molecule. The chromophores action for the inducement of the antibiotic activity of the compound was analyzed from the electronic excitation absorption peaks. The σ-bond, π-bond and δ-bond interaction lobes were identified and the energy exchange between the orbitals was investigated from frontier molecular orbital profile. The asymmetrical charge distribution among different entities of the molecule for the perseverance of anti tuberculosis mechanism was recognized. The NMBO interaction energy transition outline was organized by the NBO calculation adapted with Gaussian calculations and the exchange of maximum energy transaction among various functional groups for the incentive of antibiotic were determined. The second order Polarizability of the compound emphasized the consistency of the antibiotic activity of the molecule. Thermodynamic activity of the molecule with respect to the temperature was stressed the decomposition rate and Gibbs free energy helped to determine the steadiness of the compound. The inhibition catalytic efficiency of the title molecule was fully tested by molecular docking study.

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Spectroscopic analysis, AIM, NLO and VCD investigations of acetaldehyde thiosemicarbazone using quantum mechanical simulations

Cited by 12 publications

References 29 publications

Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Molecular structure-associated pharmacodynamic investigation on benzoyl peroxide using spectroscopic and quantum computational tools

Spectroscopic and computational (DFT-SCF) investigations on anti tuberculosis activity of Isonicotino hydrazide

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