Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole

Sundaraganesan, N.; Ilakiamani, S.; Subramani, Palaniappan; Joshua, B. Dominic

doi:10.1016/j.saa.2006.08.020

Cited by 122 publications

(33 citation statements)

References 25 publications

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“…In the spectra of solid samples are observed near 3350cm -1 to 3180cm -1 because of hydrogen bonding [34].Normally in all the heterocyclic compounds, the N-H stretching vibration occurs in the region of 3500-3000 cm -1 [35].In this present work, N-H stretching vibrations are observed at 3060cm -1 in FT-IR and at 3077cm -1 in FT-Raman spectrum. The above said vibrations were calculated in the range of 3576cm …”

Section: N-h Vibrationssupporting

confidence: 55%

“…176.4881 C 11 -C 6-C 7-C 8 -0.1353 N 5 -C 2-C 3-H 33 60.5174 C 11 -C 6-C 7-F 14 179.2516 H 31 -C 2-C 3-C 4 56.7109 C 1 -C 6-C 11-C 10 -179.6718 H 31 -C 2-C 3-H 32 -65.0699 C 1 -C 6-C 11-H 37 -0.1219 H 31 -C 2-C 3-H 33 178.9594 C 7 -C 6-C 11-C 10 -0.0417 C 1 -C 2-N 5-H 34 -175.1997 C 7 -C 6-C 11-H 37 179.5081 C 1 -C 2-N 5-H 35 68.0989 C 6 -C 7-C 8-C 9 0.0921 C 3 -C 2-N 5-H 34 59.9831 C 6 -C 42 48.1832…”

Section: Molecular Geometrymentioning

confidence: 99%

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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)

Rajesh¹,

Gunasekaran²,

Rajesh³

2018

IJCTR

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:The vibrational spectra analysis of Sitagliptin was calculated using density functional theory method(B3LYP) by employing 6-31G (d, p) basis set, compared with experimental FT-IR and FT-Raman spectra in the region of 4000-400 cm -1 and 4000-100 cm -1 . The electronic properties like Homo-Lumo energies and molecular electrostatic potential (MEP) have been computed. The experimental FT-IR and FT-Raman spectra were compared with theoretical spectrograms. The Mullikan atomic charges were also calculated. The inter and intramolecular interactions of title molecule has been visualized using NBO analysis. Electronic stability of the title compound arising from hyper conjugative interactions and charge delocalization were also investigated based on NBO analysis.

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Section: N-h Vibrationssupporting

confidence: 55%

Section: Molecular Geometrymentioning

confidence: 99%

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

Rajesh¹,

Gunasekaran²,

Rajesh³

2018

IJCTR

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“…These are attributed to totally ring stretching vibrations as also confirmed by comparison with assignments made for similar structural pesticides. 22,29 While, the strong bands of intensity appearing at 786, 1018 and 891 cm -1 in the SERS spectrum may be assigned to C-H out-of plane bending modes and C-C-S out-of-plane bending mode, respectively. The band frequencies and their assignments based on literature and calculation are given in Table 2.…”

Section: Resultsmentioning

confidence: 98%

Surface-enhanced Raman Spectroscopy of Benzimidazolic Fungicides: Benzimidazole and Thiabendazole

Kim¹,

Kim²,

Lee³

et al. 2009

Bulletin of the Korean Chemical Society

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Surface-enhanced Raman Scattering (SERS) spectroscopy is applied to the study of the adsorption of benzoimidazolic fungicides benzimidazole (BIZ) and thiabendazole (TBZ) on silver mirrors. The influence of pH on the adsorption mechanism was investigated. In case of BIZ, two different adsorption mechanisms are deduced depending on the experimental conditions: via the π electrons of the ring in neutral conditions and through an ionic pairing of protonated nitrogen atom with the chloride adsorbed on the metal surface. The SERS spectra of TBZ revealed that most molecules were adsorbed on silver surface by the π electrons in neutral and acidic conditions but in acid conditions, some molecules were adsorbed via the sulfur and nitrogen atoms tilted slightly to the surface.

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“…Benzimidazole derivatives are important heteroaromatic compounds, which have attracted considerable attention because of their useful biological and pharmaceutical properties [1][2][3], such as anticancer, antimicrobial, antifungal, antitumor, etc. activities [1,4,5].…”

Section: Introductionmentioning

confidence: 99%

“…activities [1,4,5]. There are many reports in the literature, dealing with benzimidazole derivatives [1,2,[6][7][8]. However till now, a detailed analysis of vibrational frequencies, IR and Raman spectra of title compound has not been reported.…”

Section: Introductionmentioning

confidence: 99%

Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

2015

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In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.

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Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole

Cited by 122 publications

References 25 publications

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

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

Surface-enhanced Raman Spectroscopy of Benzimidazolic Fungicides: Benzimidazole and Thiabendazole

Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

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