The vibrational spectra of propanal, 1-deuteropropanal and 2,2-dideuteropropanal

Frankiss, S.G.; Kynaston, W.

doi:10.1016/0584-8539(72)80189-2

Cited by 36 publications

(24 citation statements)

References 8 publications

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“…This contradicts the experimental findings (17) and raises doubts about the unscaled values of their C=O stretching force constants (14.23 mdyn k' for I and 14.24 mdyn k' for 111). Similarly, their predictions for several other frequencies of cis and gauche conformers d o not agree with the experimental data (5,17). However, they corroborate our conclusion regarding the magnitude of scaling down the ab initio diagonal force constants.…”

Section: Resultsmentioning

confidence: 66%

“…Several studies using different experimental techniques such as microwave (1-3), vibrational (4)(5)(6)(7)(8) and nmr (9) spectroscopy, and the theoretical techniques such as molecular dynamics (10) and molecular orbital calculations (1 1 -14) have been reported in the literature for the determination of the conformation of propanal in gaseous and liquid phases. Some statistical mechanical calculations (15,16) of the chemical and thermodynamic properties of propanal in the gaseous state have also been reported.…”

Section: Introductionmentioning

confidence: 99%

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Extended basis abinitio calculations on conformers of propanal

Gupta¹

1985

Can. J. Chem.

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V. P. GUITA. Can. J. Chem. 63, 984 (1985). Extended basis ab initio calculations on four conformations of propanal at the 4-31G and 6-3 1G** levels followed by many-body perturbative interaction calculations MP2 and MP3 have been conducted. Optimized geometries, heights of rotational barriers, dipole moments, ionisation potentials, and diagonal harmonic force constants have been reported. The s-cis conformer (dihedral angle CCCO = 0") is found to be more stable than the gauche conformer (dihedral angle CCCO = 129.84") by 5.07 kJ mol-'. Torisonal potential barriers s-cislgauche, gauchels-cis, and gauchelgauche have values 8.81, 3.74, and 1.84 kJ mol-', respectively. It appears that meaningful values of rotational barriers can be obtained only after a careful optimization of the geometries of the conformations involved.V. P. GUITA. Can. J. Chem. 63, 984 (1985). OpCrant aux niveaux 4-3 IG et 6-3 lG**, on a effectuC des calculs ab initio sur quatre conformations du propanal; on a ensuite effectut des calculs MP2 et MP3 impliquant une interaction perturbative de plusieurs corps. On rapporte les gComCtries optimistes, les hauteurs des barrikres h la rotation, les moments dipblaires, les potentiels d'ionisation et les constantes de force harmonique diagonale. On a trouvC que le conformkre s-cis (angle diedre CCCO = 0") est plus stable que le conformkre gauche (angle dikdre CCCO = 129,84") par 5,07 kJ/mol. Les valeurs des barrikres au potentiel de torsion sont respectivement 8,81, 3,74 et 1,84 kJ/mol pour s-cislgauche, gauchels-cis et gauchelgauche. 11 semble que l'on ne peut obtenir de valeurs significatives pour les barrikres a la rotation qu'aprks avoir effectut une optimisation adCquate des gComCtries des conformations impliqubes.[Traduit par le journal] Introduction Several studies using different experimental techniques such as microwave (1-3), vibrational (4-8) and nmr (9) spectroscopy, and the theoretical techniques such as molecular dynamics (10) and molecular orbital calculations (1 1 -14) have been reported in the literature for the determination of the conformation of propanal in gaseous and liquid phases. Some statistical mechanical calculations (15, 16) of the chemical and thermodynamic properties of propanal in the gaseous state have also been reported. All these studies indicate that propanal exists as a mixture of s-cis and gauche conformers with the methyl group eclipsing the carbonyl bond in the s-cis (I) conformation and skewed out of plane to a dihedral angle of ca. 130" in the gauche (111) conformer. In a separate communication (17), we have reported photorotamerisation studies on this molecule in low temperature argon and nitrogen matrices and have found that at 10 K the concentrations of the two conformers are 95% s-cis and 5% gauche which changes to 47% and 53% respectively, on irradiation with a broad band ir radiation. A considerable uncertainty exists in the literature about the conformations of the lowest energy conformer and also about the enthalpy difference between the two stable conforme...

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Section: Resultsmentioning

confidence: 66%

Section: Introductionmentioning

confidence: 99%

Extended basis abinitio calculations on conformers of propanal

Gupta¹

1985

Can. J. Chem.

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“…2814 cm −1 (2δ in −CHO group). In 1800–1250 cm −1 region, the main peaks are at 1464 cm −1 (δ as (CH 3 )), 1410 cm −1 (scissoring δ(CH 2 )), ∼1390–1380 cm −1 (δ(CHO) and δ s (CH 3 )) and 1361 cm −1 (wagging δ(CH 2 )) …”

Section: Resultsmentioning

confidence: 99%

“…In 1800-1250 cm À 1 region, the main peaks are at 1464 cm À 1 (δ as (CH 3 )), 1410 cm À 1 (scissoring δ(CH 2 )),~1390-1380 cm À 1 (δ(CHO) and δ s (CH 3 )) and 1361 cm À 1 (wagging δ(CH 2 )). [39,40] Several bands appear in carbonyl group stretching region resulting from butanal adsorbed over different sites. The band at 1730 cm À 1 corresponds to physically adsorbed butanal.…”

Section: Surface Species Studied By In Situ Ftir Spectroscopymentioning

confidence: 99%

Selective Self‐Condensation of Butanal over Zr‐BEA Zeolites

2019

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Butanal conversion has been studied over Zr‐BEA zeolites with different amount of partially hydrolyzed open Zr‐sites and fully condensed closed sites. The kinetic study pointed that the main reaction pathway of butanal conversion involves its self‐condensation into 2‐ethyl‐2‐hexenal (2‐EN), the selectivity to 2‐EN being within 80–85 %. Besides, small amounts of 1‐butanol and butanoic acid are formed via Cannizzaro disproportionation of butanal. Secondary reactions include butanoic acid ketonization to 4‐heptanone and esterification to butyl butanoate and tandem hydrogenation/dehydration of 2‐EN into octadienes. A number of techniques, including FTIR spectroscopy of adsorbed CO, pyridine, 2,6‐di‐tert‐butylpyridine (DTBPy), TPD of isopropylamine and selective poisoning with DTBPy were applied for characterization of Zr‐sites and elucidation of their activity. Open Zr‐sites were found to be more active with respect to closed Zr‐sites in butanal condensation: the TOF values estimated at 433 K being 1.4 s−1 for open Zr‐sites and 0.6 s−1 for closed sites. On the contrary, selectivity into 2‐EN was similar for open and closed sites. The results point that Zr‐BEA catalysts with enhanced content of open sites are perspective catalysts for the selective synthesis of 2‐EN.

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“…V* vaut (V, + 4V2 + 9 V,) (i). La frtquence de torsion du groupement CHO est observte A 148 cm-' [6]. Nous prenons pour l'angle di&dre la valeur de 131".…”

Section: Propanalunclassified

Analyse Conformationelle du Propanal et de la Butanone par Spectroscopie Raman

Chapput

Roussel

Fleury

1974

J Raman Spectroscopy

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R6sum6.Nous mesurons par spectroscopie Raman les variations d'intensite en fonction de la temperature des differentes bandes attributes aux isomkres du propanal et de la butanone en phase liquide et vapeur.Ces mesures nous permettent de calculer les variations d'enthalpie entre les conformkres; la valeur de la barrikre de potentiel empechant la rotation interne du groupement CHO pour le propanal est atteinte connaissant la frequence de torsion de ce groupement Abstract. The changes in intensity of the bands of the isomers of propanal and butanone were measured as a function of the temperature in the liquid and vapor state.

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The vibrational spectra of propanal, 1-deuteropropanal and 2,2-dideuteropropanal

Cited by 36 publications

References 8 publications

Extended basis abinitio calculations on conformers of propanal

Extended basis abinitio calculations on conformers of propanal

Selective Self‐Condensation of Butanal over Zr‐BEA Zeolites

Analyse Conformationelle du Propanal et de la Butanone par Spectroscopie Raman

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