An MP2/6-31G*//MP2/6-31G* vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O

Maré, George R. De; Panchenko, Yu. N.; Bock, Charles W.

doi:10.1021/j100056a008

Cited by 29 publications

(6 citation statements)

References 9 publications

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“…A significant advent in this area was made by the scaled quantum mechanical (SQM) force field method [5][6][7][8]. In the SQM approach, the systematic errors of the computed harmonic force field are corrected by a few scale factors which were found to be well transferable between chemically related molecules [4,[9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Mathammal¹,

Jayamani

Geetha³

2013

Journal of Spectroscopy

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This work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. The effects of carbonyl and methyl substitutions on the structure and vibrational frequencies have been investigated. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. The13C and1H NMR chemical shifts of the DFA and CA molecules were calculated using the gauge-invariant-atomic orbital (GIAO) method in DMSO solution using IEF-PCM model and compared with experimental data.

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Section: Introductionmentioning

confidence: 99%

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Mathammal¹,

Jayamani

Geetha³

2013

Journal of Spectroscopy

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“…The additional experimental information available about the 532 cm-I band is only its depolarized character. 7. LO=C-C in-pl.…”

Section: Table 4 Scale Factors For Force Fields Of S-trans-and S-cis-mentioning

confidence: 99%

“…Their assignments were assisted by comparison of the experimental spectra with theoretically calculated harmonic vibrational frequencies obtained with ab initio calculations at 3-21G and 6-31G* basis set levels.2 These basis sets do not take correlation energy into account. It has been shown that second-order Moller-Plesset perturbation theory4 (MP2) using a split-valence basis set which includes d-type polarization functions on the heavy atoms can adequately predict the values of the experimental band frequencies for vibrations with low anharmonicity (for examples, see refs [5][6][7]. Thus it is expected that the results of MP2/6-31G*// MP2/6-31G* vibrational analyses on the 2-fluoropropenyl fluoride rotamers would be fairly reliable and instructive.…”

Section: Introductionmentioning

confidence: 99%

MP2/6-31G//MP2/6-31G Vibrational Assignments of the s-trans and s-cis Rotamers of 2-Fluoropropenoyl Fluoride, CH2:CFCF:O

Maré¹,

Panchenko²

1994

J. Phys. Chem.

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Complete MP2/6-31G* geometry optimizations and MP2/6-31G*//MP2/6-31GS force field computations for the s-trans-and s-cis-2-fluoropropenoyl fluoride conformers are reported. Both rotamers are predicted to be entirely planar and to be a t energy minima on the torsional potential curve for rotation around the formal single C-C bond. In agreement with experiment, the s-trans structure is predicted to be lowest in energy. For both conformers the theoretical fundamental vibrational frequencies are calculated using the unscaled and scaled MP2/6-3 lG*//MP2/6-3 lG* force fields. The IR intensities are calculated using the unscaled MP2/ 6-3 lG*//MP2/6-3 l G * force fields. All the fundamental vibrational frequencies of the s-trans-and s-cis-2-fluoropropenoyl fluoride rotamers are assigned. Compared to a recent vibrational analysis, the attributions of nine fundamental frequencies for each of the s-trans and s-cis rotamers are changed.

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“…[1,2] A significant advancement in this area was made by combining semi-empirical quantum mechanical method, ab initio quantum mechanical method, and DFT, each method having its own advantage. [3 -6] In the scaled quantum mechanical (SQM) approach, the systematic errors of the computed harmonic force field are corrected by a few scale factors which are found to be well transferable between chemically related molecules [2,7,8] and were recommended for general use. The vibrational analysis of FNT using the SQM force field method based on DFT calculation has been presented.…”

Section: Introductionmentioning

confidence: 99%

Analysis of vibrational spectra of 2‐fluoro‐6‐nitrotoluene based on density functional theory calculations

Krishnakumar

Dheivamalar²

2008

J Raman Spectroscopy

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The conformational behavior and structural stability of 2-fluoro-6-nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6-311+G * * method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels and complete vibrational assignments were made on the basis of normal coordinate calculations. Normal coordinate analysis (NCA) has been carried out to support the vibrational analysis. The results were compared with the experimental values. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. The results of vibrational spectra of FNT were also compared with the vibrational spectra of some toluene derivatives. The assignments of bands to various normal modes of the molecules were also carried out.

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An MP2/6-31G//MP2/6-31G vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O

Cited by 29 publications

References 9 publications

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

MP2/6-31G//MP2/6-31G Vibrational Assignments of the s-trans and s-cis Rotamers of 2-Fluoropropenoyl Fluoride, CH2:CFCF:O

Analysis of vibrational spectra of 2‐fluoro‐6‐nitrotoluene based on density functional theory calculations

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