FT Infrared Spectra of FCN from 1200 to 1800 cm−1 and from 2800 to 7000 cm−1 and Global Rovibrational Analysis of the Main Isotopomers

Farkhsi, Abdelkrim; Bredohl, H.; Dubois, I.; Rémy, François; Fayt, André

doi:10.1006/jmsp.2000.8084

Cited by 11 publications

(4 citation statements)

References 24 publications

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“…The effective anharmonic resonance interaction parameters are also found to be insensitive to isotopic variations, e.g. from 12 317 Along the same lines, the literature results show that in OCS 329 and OCSe, 322 the CO stretch (i)/XC stretch ( j ) Fermi resonance parameter (k i/jj ) has almost identical values in the two molecules. The same result occurs for the i/bbj resonance, where b denotes the bending mode.…”

Section: B Global Vibration-rotation Polyad Hamiltonianssupporting

confidence: 54%

“…The first of these authors investigated CO 2 [312][313][314][315] and N 2 O, 146,316 systematically. The second focused on FCN, 317 ClCN, 318 BrCN, 319 ICN, 216 OCS, 217,320,321 OCSe, 322 CS 2 , 301,320,323 cyanoacetylenes and related species in their extended bending spectral ranges. 145,219,220,[324][325][326] C 2 N 2 by Fayt and Winnewisser 327,328 is also in this list.…”

Section: B Global Vibration-rotation Polyad Hamiltoniansmentioning

confidence: 99%

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Molecular spectroscopy and dynamics: a polyad-based perspective

Herman

Perry

2013

Phys. Chem. Chem. Phys.

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The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and dynamics is demonstrated. Both vibration and vibration-rotation polyads are considered. The spectroscopic implications of polyad Hamiltonians derive from their ability to account for the detailed line positions and intensities of spectral features and their unique predictive power. The dynamical implications of polyad Hamiltonians include classical bifurcations that lead to the birth of new vibrational modes and intramolecular vibrational-rotational energy redistribution over multiple timescales. The literature is reviewed, with emphasis on acetylene results.

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Section: B Global Vibration-rotation Polyad Hamiltonianssupporting

confidence: 54%

Section: B Global Vibration-rotation Polyad Hamiltoniansmentioning

confidence: 99%

Molecular spectroscopy and dynamics: a polyad-based perspective

Herman

Perry

2013

Phys. Chem. Chem. Phys.

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“…Chemically, one might expect that other small molecules possessing electron-deficient carbon atoms, for example, HCN and FCN, would be potential candidates for also working as Lewis acids in the presence of carbonyl compounds. Although the hazardous and toxic nature of cyanides does not favor a safe use in solute−solvent processes, HCN and FCN play relevant roles in fundamental intermolecular interaction studies. − However, none of this research seems to have exploited them acting as Lewis acids, such as it was noticed for the CO 2 interaction with carbonyl groups (Figure A). Therefore, the present investigation was carried out using MP2(Full)/aug-cc-pVDZ calculations to evaluate the nature and extent of the Lewis acid−base interaction in weakly bound complexes involving formaldehyde and HCN and FCN.…”

mentioning

confidence: 99%

Lewis Acid−Base Interactions in Weakly Bound Formaldehyde Complexes with CO₂, HCN, and FCN: Considerations on the Cooperative H-Bonding Effects

Rivelino

2007

J. Phys. Chem. A

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Ab initio quantum chemistry calculations reveal that HCN and mainly FCN can form Lewis acid-base complexes with formaldehyde associated with cooperative H bonds, as first noticed by Wallen et al. (Blatchford, M. A.; Raveendran, P.; Wallen, S. L. J. Am. Chem. Soc. 2002, 124, 14818-14819) for CO2-philic materials under supercritical conditions. The present results, obtained with MP2(Full)/aug-cc-pVDZ calculations, show that the degeneracy of the nu(2) mode in free HCN or FCN is removed upon complexation in the same fashion as that of CO2. The splitting of these bands along with the electron structure analysis provides substantial evidence of the interaction of electron lone pairs of the carbonyl oxygen with the electron-deficient carbon atom of the cyanides. Also, this work investigates the role of H bonds acting as additional stabilizing interactions in the complexes by performing the energetic and geometric characterization.

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“…This is a good method for assigning spectra but the molecular parameters derived are effective parameters because they are more or less affected by resonances between the vibrational states that have been neglected. The global analysis of all states at the same time is a better method for obtaining meaningful parameters, and has been applied to several linear triatomic molecules: OCS [l], OCSe [2], FCN [3], ClCN [4], N 2 0 [5] and C 0 2 [6]. Obviously the method is not limited to these linear triatomic molecules and, e.g., it has been used for spherical tops [7] and symmetric tops [8].…”

Section: Introductionmentioning

confidence: 99%

Millimetre-wave and Fourier transform infrared spectra between 325 cm⁻¹and 4720 cm⁻¹of BrCN and global rovibrational analysis of the main isotopomers

et al. 2003

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The infrared absorption spectrum of BrCN has been recorded in the region 325-4720cm-' with a Bruker 120 HR interferometer. More than 30 000 lines have been measured and most of them have been assigned: 10734 lines for 151 bands and 10993 lines for 150 bands of 79Br'2C'4N and "Br12Ci4N, respectively. Also new millimetre-wave spectra were measured for the vibrational excited states lying between 1000 cm-' and 1400 cm-' . After a band by band analysis of these transitions, rovibrational global analyses have been performed for both isotopomers using all available experimental data. The rotational I-type resonance and the anharmonic resonance associated with klz2 are taken into account in one-step diagonalization procedures. Sets of 73 molecular parameters are obtained for both isotopomers. It is shown that the existing equilibrium structure is likely to be reliable. The vibrational dependence of the quartic centrifugal distortion constant is analysed for the linear triatomic molecules studied so far.

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FT Infrared Spectra of FCN from 1200 to 1800 cm−1 and from 2800 to 7000 cm−1 and Global Rovibrational Analysis of the Main Isotopomers

Cited by 11 publications

References 24 publications

Molecular spectroscopy and dynamics: a polyad-based perspective

Molecular spectroscopy and dynamics: a polyad-based perspective

Lewis Acid−Base Interactions in Weakly Bound Formaldehyde Complexes with CO₂, HCN, and FCN: Considerations on the Cooperative H-Bonding Effects

Millimetre-wave and Fourier transform infrared spectra between 325 cm⁻¹and 4720 cm⁻¹of BrCN and global rovibrational analysis of the main isotopomers

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FT Infrared Spectra of FCN from 1200 to 1800 cm−1 and from 2800 to 7000 cm−1 and Global Rovibrational Analysis of the Main Isotopomers

Cited by 11 publications

References 24 publications

Molecular spectroscopy and dynamics: a polyad-based perspective

Molecular spectroscopy and dynamics: a polyad-based perspective

Lewis Acid−Base Interactions in Weakly Bound Formaldehyde Complexes with CO2, HCN, and FCN: Considerations on the Cooperative H-Bonding Effects

Millimetre-wave and Fourier transform infrared spectra between 325 cm−1and 4720 cm−1of BrCN and global rovibrational analysis of the main isotopomers

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Lewis Acid−Base Interactions in Weakly Bound Formaldehyde Complexes with CO₂, HCN, and FCN: Considerations on the Cooperative H-Bonding Effects

Millimetre-wave and Fourier transform infrared spectra between 325 cm⁻¹and 4720 cm⁻¹of BrCN and global rovibrational analysis of the main isotopomers