scholarly journals Supramolecular Assembly Interceded by C-H···O Hydrogen Bonds and Nitro···π(arene) Interactions of Antibacterial 4-Methyl-(2-nitro benzylidene)aniline using DFT and its Spectral Studies

2020 ◽  
Vol 32 (5) ◽  
pp. 1048-1058
Author(s):  
R. Mini ◽  
T. Joselin Beaula ◽  
P. Muthuraja ◽  
V. Bena Jothy
Keyword(s):  
Hydrogen Bonds ◽  
Supramolecular Assembly ◽  
Docking Studies ◽  
Spectral Studies ◽  
Biological Applications ◽  
Charge Delocalization ◽  
Aniline Molecule ◽  
Charge Analysis ◽  
Ft Ir ◽  
Ft Raman

4-Methyl-(2-nitrobenzylidene)aniline (MNBA) was grown and its structural as well as spectral analyses (FT-IR, FT-Raman, UV and NMR) using experimental and DFT computations were performed to understand its biological applications. Stability of molecule, charge delocalization, charge analysis and charge transfer interactions had been explored to examine the structural analysis. Docking studies also suggested that 4-methyl-(2-nitrobenzylidene)aniline exhibit antibacterial activity. Supramolecular assembly of 4-methyl-(2-nitrobenzylidene)aniline molecule was interceded by C-H···O hydrogen bonds and nitro···π(arene) interactions.

scholarly journals Molecular Structure, Vibrational Spectral Investigations (FT-IR and FT-Raman), NLO, NBO, HOMO-LUMO, MEP Analysis of (E)-2-(3-pentyl-2,6-diphenylpiperidin-4-ylidene)-N-phenylhydrazinecarbothioamide Based on DFT and Molecular Docking Studies

2020 ◽  
Vol 11 (4) ◽  
pp. 11833-11855
Keyword(s):  
Molecular Structure ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Dft Method ◽  
Docking Studies ◽  
Basis Set ◽  
Charge Delocalization ◽  
Vibrational Assignments ◽  
Ft Ir ◽  
Ft Raman

The molecular spectroscopic investigations of (E)-2-(3-pentyl-2,6-diphenylpiperidin-4-ylidene)-N-phenylhydrazine carbothioamide (3-PDPPPHC) are studied. The FT-IR and FT-Raman experimental spectra of the molecule have been recorded in the range of 4000–400 cm−1 and 4000–50 cm−1, respectively. The molecular structure, fundamental vibrational frequencies, and intensities of the vibrational bands were interpreted to aid structure optimizations based on the density functional theory (DFT) method with B3LYP/6-311++G(d,p) level of basis set. The complete vibrational assignments of wavenumbers were made based on total energy distribution (TED). The calculations' results were applied to the title compound's simulated spectra, which show good agreement with observed spectra. The dipole moment, polarizability, and first hyperpolarizability values were also computed. The stability of the molecule analyzing from hyper-conjugative interaction and charge delocalization of the title compounds were studied by NBO analysis. Frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), and thermodynamic properties were performed. Mulliken charges of the title molecule were also calculated and interpreted. The thermodynamic properties such as heat capacity, entropy, and enthalpy of the title compound were calculated at different gas-phase temperatures. To establish information about the interactions between protein and this novel compound theoretically, docking studies were carried out in detail.

Structural (PES), AIM, spectroscopic profiling (FT-IR, FT-Raman, NMR and UV), HOMO-LUMO and docking studies of 2,2-dimethyl-N-(2-pyridinyl)propanamide – a DFT approach

2019 ◽  
Vol 24 ◽  
pp. 100287
Author(s):  
S. Aayisha ◽  
T.S. Renuga Devi ◽  
S. Janani ◽  
S. Muthu ◽  
M. Raja ◽  
...  
Keyword(s):  
Docking Studies ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

scholarly journals Synthesis and vibrational spectral (FT-IR, FT-Raman) studies, NLO properties & NBO analysis of (E)-N'(thiophen-2yl methylene)isonicotinohydrazide using quantum chemical method

2018 ◽  
Vol 6 (1) ◽  
pp. 53
Author(s):  
Nathiya A ◽  
Saleem H ◽  
Bharanidharan Bharani ◽  
Suresh M
Keyword(s):  
Molecular Orbital ◽  
Title Compound ◽  
Solid Phase ◽  
Nbo Analysis ◽  
Basis Set ◽  
Excitation Energies ◽  
Charge Delocalization ◽  
Nlo Properties ◽  
Ft Ir ◽  
Ft Raman

FT-IR (4000-400 cm-1) and FT-Raman (3500-50 cm-1) spectra of (E)-N'(thiophen-2yl methylene)isonicotinohydrazide (TMINH) molecule was recorded in solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) basis set. The harmonic vibrational frequencies, infrared (IR) intensities and Raman scattering activities of the title compound were performed at same level of theory. The complete vibrational assignments were performed on the basis of the Total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The calculated first hyperpolarizability may be attractive for further studies on non-linear optical (NLO) properties of material. Stability of the molecule arising from hyperconjugative interaction and charge delocalization was analyzed using natural bond orbital (NBO) analysis. Highest occupied molecular orbital-Lowest unoccupied molecular orbital (HOMO-LUMO) energy gap explains the eventual charge transfer interactions taking place within the title molecule. A study on the electronic properties, such as excitation energies and wavelengths, were performed by time-dependent (TD-DFT) approach. Molecular electrostatic potential (MEP) provides the information on the electrophilic, nucleophilic and free radical prone reactive sites of the molecule. The thermodynamic properties such as heat capacity, entropy and enthalpy of the title compound were calculated at different temperatures in gas phase. 1H and 13C-NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital (GIAO) method.To establish information about the interactions between human cytochrome protein and this novel compound theoretically, docking studies were carried out using Schrödinger software.

Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil

2021 ◽  
Vol 11 (6) ◽  
pp. 771-791
Author(s):  
A. Anuradha ◽  
Rinnu Sara Saji ◽  
Johanan Christian Prasana ◽  
S. Muthu ◽  
Fathima Rizwana B
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Ft Raman

scholarly journals Synthesis of Selective Bioactive Pyridylpyridones: in silico Studies and Biological Evaluations

2020 ◽  
Vol 32 (5) ◽  
pp. 985-994
Author(s):  
Suresh Ramasamy ◽  
Singanan Ponnuchamy ◽  
Sivakumar Ponnusamy
Keyword(s):  
Molecular Docking ◽  
Molecular Electrostatic Potential ◽  
Docking Studies ◽  
Spectroscopic Techniques ◽  
Biological Applications ◽  
In Silico Studies ◽  
Potential Mapping ◽  
Ft Ir ◽  
Additional Support ◽  
Ir Spectroscopic

Twenty three substituted pyridylpyridones were designed and performed for molecular docking studies against α-amylase enzyme. The top three hit molecules were synthesized and characterized by 1H NMR, 13C NMR, ESI-mass and FT-IR spectroscopic techniques. Experimental biological applications were studied for these compounds. The DFT calculations were executed for the hit compounds. In addition, molecular electrostatic potential mapping was also executed for additional support.

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