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.

Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2020 ◽  
Vol 17 (SpecialIssue1) ◽  
pp. 54-72
Author(s):  
Rahul Ashok Shinde ◽  
Vishnu A shok Adole ◽  
Bapu Sonu Jagdale ◽  
Thansing Bhavsing Pawar
Keyword(s):  
Molecular Structure ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Dft Method ◽  
Basis Set ◽  
Group Symmetry ◽  
Ir Absorption ◽  
Hydrogen Atoms ◽  
Reactivity Descriptors ◽  
Ft Ir

The present research deals with the synthesis, characterization and density functional theory (DFT) study of (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (DTMPP). For the computational investigation, DFT method at B3LYP/6-311++G(d,p) basis set has been used. Herein, structural properties like molecular structure, bond lengths, and bond angles of the DTMPP have been explored. The all-important examination of the electronic properties; HOMO and LUMO energies were studied by the time-dependent DFT (TD-DFT) method. The experimental and theoretical spectroscopic Investigation on FT-IR, 1HNMR, 13C NMR has been unveiled in the present research. To study the chemical behaviour of the DTMPP, Mulliken atomic charges, molecular electrostatic surface potential, and reactivity descriptors have been explored. The dipole moment of the DTMPP is 1.27 Debye with C1 point group symmetry and -1225.77 a.u. E(B3LYP) energy. The most electropositive carbon and hydrogen atoms in the DTMPP are C14 and H27 respectively. The C1-C6 bond is the longest (1.4089 Å) C=C bond in the DTMPP. The oxygen atom O33 is having short contact interaction with the hydrogen atom H44 with a distance of 3.3258 Å. The molecular electrostatic potential plot predicts the positive electrostatic potential is around hydrogen atoms. The FT-IR assignments were made by comparing the experimental FT-IR absorption peaks with the scaled frequencies obtained using DFT method. Furthermore, some valuable insights on thermochemical data are obtained using the harmonic frequencies at same basis set.

Synthesis, Molecular Structure, HOMO-LUMO and Spectroscopic Investigation of (E)-1-(2,4-Dichloro-5-fluorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one: A DFT Based Computational Exploration

2020 ◽  
Vol 5 (3) ◽  
pp. 242-248
Author(s):  
Vishnu A. Adole ◽  
Ravindra H. Waghchaure ◽  
Thansing B. Pawar ◽  
Bapu S. Jagdale ◽  
Kailas H. Kapadnis
Keyword(s):  
Molecular Structure ◽  
Spectroscopic Investigation ◽  
Density Functional ◽  
Dft Method ◽  
Basis Set ◽  
Spectroscopic Techniques ◽  
Vibrational Assignments ◽  
Computational Exploration ◽  
Title Molecule ◽  
Homo Lumo

In present study, the synthesis, molecular structure, HOMO-LUMO and spectroscopic investigation of (E)-1-(2,4-dichloro-5-fluorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (CFPCP) is reported. The structure of the title compound was affirmed based on FTIR, 1H NMR & 13C NMR spectroscopic techniques. The computational examination has been performed by employing density functional theory (DFT) method at B3LYP/6-311G++(d,p) basis set. The geometry of the title molecule has been optimized and established at the same level of theory. The various structural and quantum chemical parameters have been investigated for the title molecule at the 6-311G++(d,p) basis set. To explore the electron distribution, Mulliken atomic charges and molecular electrostatic potential surface are discussed. Besides, vibrational assignments were made and the scaled frequencies have been compared with the experimental frequencies. For the investigation of the absorption wavelength, excitation energy and the oscillator strength TD-DFT method using B3LYP/6-311G++(d,p) basis set is used. Some thermochemical functions have also been investigated using harmonic vibrational frequencies.

scholarly journals A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene

2019 ◽  
Vol 31 (6) ◽  
pp. 1332-1342 ◽  
Author(s):  
KATTAESWAR SRIKANTH ◽  
RAMAIAH KONAKANCHI ◽  
JYOTHI PRASHANTH
Keyword(s):  
Density Functional ◽  
Minimum Energy ◽  
Nbo Analysis ◽  
Docking Studies ◽  
Basis Set ◽  
Protein Targets ◽  
Charge Delocalization ◽  
Fukui Functions ◽  
Homo And Lumo ◽  
Ft Ir

The experimental FT-IR spectral analysis of 9-chloroanthracene has worked out by using density functional theory (DFT). The optimized molecular structure and minimum energy of 9-chloroanthracene has analyzed using DFT/B3LYP functional employing 6-311++G(d,p) basis set. The vibrational frequencies along with IR intensities were computed, scaling was used for a better fit between the experimental and computed frequencies, they agreed with rms error 8.48 cm-1 for 9-chloroanthracene. The NLO behaviour of the molecule is investigated from first-order hyperpolarizability. The HOMO and LUMO energies are evaluated to demonstrate the chemical stability, reactivity of molecule. The MESP over the molecules were plotted to evaluate electron density regions and thermodynamic parameters are calculated. Hyper conjugative interactions and charge delocalization of the molecule study from NBO analysis and Fukui functions are evaluated for 9-chloroanthracene. The molecular docking studies were performed against anticancer protein targets Tyrosinase and HER2.

scholarly journals Comprehensive spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR) identification and computational studies on 1-acetyl-1H-indole-2,3-dione

2017 ◽  
Vol 15 (1) ◽  
pp. 225-237 ◽  
Author(s):  
Maha S. Almutairi ◽  
S. Muthu ◽  
Johanan C. Prasana ◽  
B. Chandralekha ◽  
Alwah R. Al-Ghamdi ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Density Functional ◽  
Energy Gap ◽  
Solid Phase ◽  
Atomic Orbital ◽  
Basis Set ◽  
Potential Energy Distribution ◽  
Charge Delocalization ◽  
Ft Ir ◽  
Ft Raman

AbstractFourier transform infrared (FT-IR) and FT-Raman spectra of 1-acetyl-1H-indole-2,3-dione (N-acetylisatin) were recorded in the solid phase and analyzed. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges were calculated using density functional theory (DFT/B3LYP) calculations with a standard 6-311++G(d,p) basis set. The fundamental vibrational modes of N-acetylisatin were analyzed and fully assigned with the aid of the recorded FT-IR and FT-Raman spectra. The simulated FT-IR and FT-Raman spectra showed good agreement with the experimental spectra. The stability of the molecule, arising from hyper-conjugative interactions and charge delocalization, was analyzed using natural bond orbital (NBO) analysis. The dipole moment (µ), polarization (α) and hyperpolarization (β) values of N-acetylisatin were also computed. The potential energy distribution (PED) was computed for the assignment of unambiguous vibrational fundamental modes. The HOMO and LUMO energy gap illustrated the chemical activity of N-acetylisatin. The energy and oscillator strength were calculated by DFT. Gauge–including atomic orbital NMR (1H and 13C) chemical shift calculations were performed and compared with the experimental values. Thermodynamic properties (heat capacity, entropy and enthalpy) of the compound at different temperatures were also calculated.

scholarly journals Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory

2017 ◽  
Vol 72 ◽  
pp. 9-27 ◽  
Author(s):  
R. Solaichamy ◽  
J. Karpagam
Keyword(s):  
Title Compound ◽  
Density Functional ◽  
Molecular Geometry ◽  
Nbo Analysis ◽  
Docking Studies ◽  
Basis Set ◽  
Vibrational Assignments ◽  
Molecular Stability ◽  
Homo And Lumo ◽  
Ft Ir

In this study, optimized geometry, spectroscopic (FT-IR, FT-Raman, UV) analysis, and electronic structure analysis of Abacavir were investigated by utilizing DFT/B3LYP with 6-31G(d,p) as a basis set. Complete vibrational assignments and correlation of the fundamental modes for the title compound were carried out. The calculated molecular geometry has been compared with available X-ray data of Abacavir. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The molecular stability and bond strength have been investigated by applying the Natural Bond Orbital (NBO) analysis. The computational molecular docking studies of title compound have been performed.

Density functional theory, Comparative vibrational spectroscopic studies, HOMO-LUMO, and NBO analysis of Trichloro isocyanuric acid and Trithio cyanuric acid

2015 ◽  
Vol 8 (3) ◽  
pp. 2197-2221
Author(s):  
Theraviyum Chithambarathanu ◽  
M. Darathi ◽  
J. DaisyMagdaline ◽  
S. Gunasekaran
Keyword(s):  
Density Functional ◽  
Cyanuric Acid ◽  
Nbo Analysis ◽  
Basis Set ◽  
Potential Energy Distribution ◽  
Point Energy ◽  
Isocyanuric Acid ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

The molecular vibrations of Trichloro isocyanuric acid (C3Cl3N3O3) and Trithio cyanuric acid (C3H3N3S3) have been investigated in polycrystalline sample at room temperature by Fourier Transform Infrared (FT-IR) and FT-Raman spectroscopies in the region 4000-450 cm-1 and 4000-50 cm-1 respectively, which provide a wealth of structural information about the molecules. The spectra are interpreted with the aid of normal co-ordinate analysis following full structure optimization and force field calculations based on density functional theory   (DFT) using standard B3LYP / 6-311++ G (d, p) basis set for investigating the structural and spectroscopic properties. The vibrational frequencies are calculated and the scaled values are compared with experimental FT-IR and FT-Raman spectra. The scaled theoretical wave numbers shows very good agreement with experimental ones. The complete vibrational assignments are performed on the basis of potential energy distribution (PED) of vibrational modes, calculated with scaled quantum (SQM) method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that change in electron density (ED) in σ* and π* anti-bonding orbitals and second order delocalization   energy (E2) confirm the occurrence of Intra molecular Charge Transfer (ICT) within the molecule. The thermodynamic properties like heat capacity, entropy, enthalpy and zero point energy have been calculated for the molecule. The frontier molecular orbitals have been visualized and the HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.

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.

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