HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

Rajesh, Smitha; Gunasekaran, S.; Rajesh, P.

doi:10.20902/ijctr.2018.110714

Cited by 7 publications

(6 citation statements)

References 38 publications

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“…1. The calculated bond length, bond angle, and dihedral angles are found similar to the rsults by Rajesh et al [6]. The ground state optimized energy obtained is -1567.1989 Hartree.…”

Section: Geometry Optimizationsupporting

confidence: 85%

“…Similarly, Stofella et al [5] carried out the solid-state characterization of its different crystalline forms. Rajesh et al [6] performed the DFT study of sitagliptin by using the Gaussian 03 package program incorporating B3LYP functional with the implementation of 6-31G(d,p) basis set. However, the properties regarding chemical reactivity, drug-likeness, nonlinear optical (NLO) properties, thermodynamic properties, atoms in the molecule (AIM), and molecular docking have not been performed by any research group so far.…”

Section: Introductionmentioning

confidence: 99%

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Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

2020

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This study aims to explore the structural and chemical behavior of sitagliptin using density functional theory (DFT). The chemical reactivity has been studied in terms of MEP, HOMO-LUMO energy gap, Hirshfeld charge, and global and local reactivity descriptors. Thermodynamic parameters like entropy, enthalpy and specific heat capacity and, nonlinear optical (NLO) properties have been analysed. Higher value of the first hyperpolarizability than that of urea show its potential use as NLO material. Intra-molecular Hydrogen bonding and topological parameters at the bond critical point (BCP) of title molecule have been studied by using the quantum theory of atoms in molecules (QTAIM) approach. The bond of 2.3777 Å between H42…N11 is noticed to be strongest one. The pharmacological behavior and protein-ligand interaction of the title molecule have been investigated in terms of drug-likeness and molecular docking which motivates that the amine and carbonyl group bind with the amino acid of the protein.

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“…1. The calculated bond length, bond angle, and dihedral angles are found similar to the rsults by Rajesh et al [6]. The ground state optimized energy obtained is -1567.1989 Hartree.…”

Section: Geometry Optimizationsupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

2020

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“…The intensity of the band at 1385 cm −1 , attributed to in-plane bending vibration of C−H from hemicellulose, 41 the Raman spectra of DW-P and SPTW-P is significantly weaker than those of NW-P, illuminating that hemicellulose has been partly removed. The band peaked at 1600 cm −1 , assigned to C−C vibrations of lignin 41 in the wood cell walls, is absent in the Raman spectra of DW-P and SPTW- 49 are present in the Raman spectra of SPTW-P but absent in that of NW-P and DW-P. These results further confirm that the successful microencapsulation of PMMA and OP into DW-P leads to the formation of targeted SPTW-P.…”

Section: ■ Introductionsupporting

confidence: 72%

Sunlight-Sensitizing Switchable Photochromic Transparent Aesthetic Wood for Smart Windows

Pang,

Bian,

et al. 2024

ACS Sustainable Chem. Eng.

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Photochromic transparent wood (PTW) is a kind of highly desirable, green, energy-saving building material with a practical aesthetic. The application of PTW in smart windows still faces daunting challenges owing to the poor stability of photochromic reversibility and low sensitivity to sunlight. In this work, we develop a kind of prominent switchable PTW based on poplar wood (SPTW-P) that shows high sensitivity to sunlight using a new simple fabrication method. In contrast to commonly reported UV-responsive counterpart, our SPTW-P, obtained by microencapsulating active component and polymer with matched refractive index, exhibits the fastest switchable (∼1.5 s) photochromic response to sunlight, high sensitivity of color changing from colorless to peachy pink, strong mechanical strength (87.3 MPa), good transparency, and ideal cycling stability, as evidenced by the 100% maintenance of its original photochromic effect after cycling 30 times. The SPTW-P material not only shows superb UV-blocking (the highest UV-blocking value is up to 97.7%) for protecting skin, excellent thermal insulation for energy saving, good size maintenance, wonderful shape, and chemical stability (100%), but also exhibits excellent aesthetic properties (e.g., moldable aesthetic patterns). This work could promote the development of aesthetic functional transparent wood as sustainable building materials to substantially reduce carbon emissions and energy consumption.

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“…The C-H stretching band vibrations generally occurred in the range of 3100-2950 cm -1 [18]. In the present study, the bands appeared at 3092 cm -1 in FT-IR spectrum and 3100 cm -1 in FT-Raman spectrum are assigned to C-H stretching vibrations.…”

Section: C-h Vibrationssupporting

confidence: 60%

Vibrational and Molecular Structural Investigations of Pioglitazone Combined Study of Experimental and Quantum Chemical Calculations (Density Functional Theory)

Rajesh¹,

Gunasekaran²,

Rajesh³

2018

IJCTR

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The Fourier transform-Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of (RS)-5-(4-[2-(5-ethylpyridin-2-yl) ethoxy] benzyl) thiazolidine-2,4-dione (pioglitazone) were studied in the region of 4000-100 cm-1 and 4000-400 cm-1 respectively. The theoretical spectral investigation of pioglitazone are also carried out by using density functional theory (DFT) with 6-31G (d,p) basis set. Experimental and theoretical values are compared. The entire vibrational assignments were carried out on the basis of the potential energy distribution (PED) of the vibrational modes using VEDA 4 program. The optimized geometry of the compound was calculated from the DFT-B3LYP. HOMO-LUMO energy gap has been calculated. The molecular geometry parameters like bond angle and bond length have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The Mullikan atomic charges have been computed. The molecular electrostatic potential (MEP) are also carried out to study the molecular interactions in the title molecule.

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HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

Cited by 7 publications

References 38 publications

Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

Sunlight-Sensitizing Switchable Photochromic Transparent Aesthetic Wood for Smart Windows

Vibrational and Molecular Structural Investigations of Pioglitazone Combined Study of Experimental and Quantum Chemical Calculations (Density Functional Theory)

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