Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol

2011 ◽  
Vol 83 (1) ◽  
pp. 540-552 ◽  
Author(s):  
D. Shoba ◽  
S. Periandy ◽  
M. Karabacak ◽  
S. Ramalingam
Keyword(s):  
Vibrational Spectroscopy ◽  
Ft Ir ◽  
Ft Raman

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 Polyethylene Migration from Food Packaging on Cheese Detected by Raman and Infrared (ATR/FT-IR) Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (14) ◽  
pp. 3872
Author(s):  
Klytaimnistra Katsara ◽  
George Kenanakis ◽  
Zacharias Viskadourakis ◽  
Vassilis M. Papadakis
Keyword(s):  
Vibrational Spectroscopy ◽  
Food Packaging ◽  
Time Frame ◽  
Low Density Polyethylene ◽  
Low Density ◽  
Ft Ir ◽  
Comparative Results ◽  
Short Time ◽  
And Storage ◽  
Ft Ir Spectroscopy

For multiple years, food packaging migration has been a major concern in food and health sciences. Plastics, such as polyethylene, are continuously utilized in food packaging for preservation and easy handling purposes during transportation and storage. In this work, three types of cheese, Edam, Kefalotyri and Parmesan, of different hardness were studied under two complementary vibrational spectroscopy methods, ATR-FTIR and Raman spectroscopy, to determine the migration of low-density polyethylene from plastic packaging to the surface of cheese samples. The experimental duration of this study was set to 28 days due to the degradation time of the selected cheese samples, which is clearly visible after 1 month in refrigerated conditions at 4 °C. Raman and ATR-FTIR measurements were performed at a 4–3–4–3 day pattern to obtain comparative results. Initially, consistency/repeatability measurement tests were performed on Day0 for each sample of all cheese specimens to understand if there is any overlap between the characteristic Raman and ATR-FTIR peaks of the cheese with the ones from the low-density polyethylene package. We provide evidence that on Day14, peaks of low-density polyethylene appeared due to polymeric migration in all three cheese types we tested. In all cheese samples, microbial outgrowth started to develop after Day21, as observed visually and under the bright-field microscope, causing peak reverse. Food packaging migration was validated using two different approaches of vibrational spectroscopy (Raman and FT-IR), revealing that cheese needs to be consumed within a short time frame in refrigerated conditions at 4 °C.

scholarly journals FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol

2021 ◽  
Vol 3 ◽  
pp. 100096
Author(s):  
P. Rajamani ◽  
V. Vijayakumar ◽  
N. Sundaraganesan ◽  
Mani Jeeva ◽  
Maria Susai Boobalan
Keyword(s):  
Molecular Docking ◽  
Ft Ir ◽  
Uv Visible ◽  
Methyl Naphthalene ◽  
Ft Raman
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