Assignment and analysis of the rotational spectrum of 3-chlorobenzonitrile

Varadwaj, Pradeep R.; Jaman, A.I.; Kisiel, Zbigniew; Pszczółkowski, L.

doi:10.1016/j.jms.2006.06.007

Cited by 4 publications

(2 citation statements)

References 25 publications

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“…Loomis-Wood type display options allow graphical assignment of the spectra. Detailed documentation and the package itself are freely available on the PROSPE website [32], and recent examples of the use of the AABS package can be found in [26,33].…”

Section: Methodsmentioning

confidence: 99%

The millimeter wave rotational spectrum of pyruvic acid

Kisiel

Pszczółkowski

Białkowska-Jaworska

et al. 2007

Journal of Molecular Spectroscopy

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The rotational spectrum of pyruvic acid has been investigated for the first time in the millimeter-wave region, at 160-314 GHz, and also in supersonic expansion, at 10-17.4 GHz. The analysis of the broadband spectra recorded in this work was carried out with the newly developed AABS software package for Assignment and Analysis of Broadband Spectra, and precise spectroscopic constants are reported for the ground state, the first excited state of the low-frequency skeletal torsional mode m 24 , and the first excited state of the methyl torsional mode m 23 . Limited results have also been obtained for several higher excited states. The dataset for the ground state currently exceeds 1500 lines and for both the A and E internal rotor sublevels spans the complete range of values of K a at the mid values of J for the measured transitions. The results were analysed with three freely available computer programs employing different strategies for dealing with internal rotation and a comparative discussion of their merits is made.

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Section: Methodsmentioning

confidence: 99%

The millimeter wave rotational spectrum of pyruvic acid

Kisiel

Pszczółkowski

Białkowska-Jaworska

et al. 2007

Journal of Molecular Spectroscopy

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“…The molecular structures of the chlorobenzonitrile isomers were studied by other authors using microwave spectroscopy. − In a recent study, other spectroscopic techniques (UV and FT-IR) were combined with theoretical calculations, making it possible to relate the structural parameters of the molecule to electronic interactions between atoms evaluated by a natural bond orbital (NBO) analysis . The intermolecular interactions between halogen···halogen − and halogen···cyano group − have been investigated due to their importance in materials properties, in particular the mechanical response of polymers (bending, hardness, and flowability).…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction

2014

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The relationships among structural and thermodynamic properties of 2-, 3-, and 4-chlorobenzonitrile were investigated, in the present work, using several experimental techniques (Knudsen effusion, differential scanning calorimetry, and combustion calorimetry) and computational studies. The CN···Cl intermolecular interactions are weaker in 2-chlorobenzonitrile, reflecting a lower enthalpy of sublimation. The two polymorphic forms of 4-chlorobenzonitrile were observed by differential scanning calorimetry and interpreted in terms of the strength of CN···Cl intermolecular interactions. The entropic differentiation due to the pseudosymmetry observed in the crystalline packing of 2-chlorobenzonitrile was evaluated. Using adequate working reactions and the respective standard molar enthalpies of formation, in the gaseous phase, the halogen-cyano intramolecular interaction was also evaluated. The theoretically estimated gas-phase enthalpies of formation were calculated using high-level ab initio molecular orbital calculations at the G3MP2B3 and MP2/cc-pVTZ levels of theory. The computed values support very well the experimental results obtained in this work.

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641 C7H4ClN 3-Chlorobenzonitrile

Vogt

2011

Asymmetric Top Molecules. Part 3

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Assignment and analysis of the rotational spectrum of 3-chlorobenzonitrile

Cited by 4 publications

References 25 publications

The millimeter wave rotational spectrum of pyruvic acid

The millimeter wave rotational spectrum of pyruvic acid

Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction

641 C7H4ClN 3-Chlorobenzonitrile

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