Experimental and Theoretical Evidence of CH⋅⋅⋅O Hydrogen Bonding in Liquid 4-Fluorobenzaldehyde

Ribeiro‐Claro, Paulo J. A.; Marques, M. P. M.; Amado, Ana M.

doi:10.1002/1439-7641(20020715)3:7<599::aid-cphc599>3.0.co;2-7

Cited by 49 publications

(27 citation statements)

References 35 publications

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“…The highest fundamental frequency vibration of the CF3 group is the CF3 stretch which occurs between 1350 and 1120cm -1 [28].Also the above same highest fundamental frequency vibrations of the CF3 group which occurs between 1050 and 1225cm -1 [36][37][38]. These vibrations were observed to give rise to extremely intense IR absorption and rather weak Raman scattering.…”

Section: Cf3-vibrationsmentioning

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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: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: Cf3-vibrationsmentioning

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 vibrational motions were observed to give rise to extremely intense infrared absorption and rather weak Raman. The CF 3 stretching vibrations are observed at 1136 and 1094 cm À1 in FT-Raman and strong band found at 1103 cm À1 in FT-IR for 4MPTFM1HPB1SA [38][39][40]. The CF in-plane bending mode is observed at 510 cm À1 in FT-Raman and 512 and 497 cm À1 in FT-IR for 4MPTFM1HPB1SA.…”

Section: Cf 3 Vibrationsmentioning

confidence: 99%

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Govindasamy

Gunasekaran

2015

Journal of Molecular Structure

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“…The interest on this weak hydrogen-bond interaction results mainly from the recognition of its relevance in several chemical and biological processes, including supramolecular design and structure-activity relationships [1][2][3][4][5][6][7]. In addition, the nature of this type of hydrogen bond is a subject of controversy, and several recent studies try to assess the properties of weakly bound complexes involving C H· · ·O interactions [8][9][10][11][12][13][14][15][16][17]. However, experimental data on this subject is still scarce and both the physical basis of the interaction and the measurable effects of the bonding deserve further investigation.…”

Section: Introductionmentioning

confidence: 99%

C≡H ⋅s O Hydrogen Bonds in Small Ring Carbonyl Compounds: Vibrational Spectroscopy and Ab initio Calculations

Vaz

Ribeiro‐Claro

2005

Struct Chem

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The effect of the molecular structure on the properties of C H· · ·O bonds was investigated in a set of small cyclic carbonyl compounds, using vibrational spectroscopy and ab initio calculations. Two main effects were studied: the size of the ring and the inclusion of oxygen atoms in the ring. The analysis of the band profile of the carbonyl stretching mode reveals the presence of single dimerization equilibria in the series cyclobutanone-cyclopentanone-cyclohexanone. The smallest cyclobutanone was found to have the lowest dimerization energy, with an experimental H value of 3.7 ± 0.6 kJ mol −1 . The systems with oxygen atoms in the ring, γ -butyrolactone and ethylene carbonate were found to present more complex equilibria. Ab initio calculations suggest that this complexity is due to the presence of additional dimer structures and higher oligomers.KEY WORDS: C H· · ·O hydrogen bonds; carbonyl stretching mode; isosbestic points; blue-shifted bands.

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Experimental and Theoretical Evidence of CH⋅⋅⋅O Hydrogen Bonding in Liquid 4-Fluorobenzaldehyde

Cited by 49 publications

References 35 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)

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

C≡H ⋅s O Hydrogen Bonds in Small Ring Carbonyl Compounds: Vibrational Spectroscopy and Ab initio Calculations

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