Structural parameters, vibrational spectra and centrifugal distortion constants of F(CN)CNX (X=H, F, Cl, Br) and CH3(Y)CNH (Y=H, CN)

Durig, J. R.; Zhou, Sarah Xiaohua; Zhou, Carmen Xiaomin; Durig, Nicole E.

doi:10.1016/j.molstruc.2009.12.004

Cited by 3 publications

(4 citation statements)

References 22 publications

(39 reference statements)

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“…The present frequencies observed in the region 396-358 cm -1 and 483 cm -1 belong to the in plane and out of plane deformations, respectively. The ring C-COH stretching vibration occurs in the region 1230-1160 cm -1[56]. Thus, the 1237 cm -1 band appeared both in IR and Raman spectra arises from the C-COH stretching.The C-N vibrations couple with several internal vibrations.…”

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confidence: 91%

“…Vibrational spectra both conformers are also very similar to each other. Hence, the conformation of Q7C cannot be distinguishable in vibrational spectral analyses.For all aromatic compounds, the carbon-hydrogen stretching vibrations are observed in the region 3000-3100 cm -1 and C-H stretching vibrations give rise to bands in the region 2830-2695 cm -1 in aldehyde groups[52][53][54][55][56][57]. Q7C is an aromatic compound and has six C-H ring stretching vibrations observed at 3078, 3052, and 3023 cm -1 in IR, 3065, 3050, and 3019 cm -1 in FT-Raman, 3062, 3056, 3053, and 3028 cm -1 in Disp-Raman.…”

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confidence: 99%

“…The C-C stretching band observed at 1386 cm -1 (calculated at 1358/1357 cm -1 with HF and 1379/1378 cm -1 with B3LYP for Rot1/ Rot2) couples also strongly with the C-N stretching. The C=N ring stretching vibration bands occur in the region 1600-1500 cm -1[56,57]. It appears in experimental spectra of Q7C at 1594 cm -1 (IR), 1595 cm -1 (Raman).…”

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confidence: 99%

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Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Kumru

Küçük

Kocademir

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Kumru

Küçük

Kocademir

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…(i) Weighted deviation of the fit. Groner et al (1987) and more recently by Durig et al (2010), we undertook our own quantum-chemical calculations of the spectroscopic parameters relevant to this work. Hence, we performed geometry optimisations of both isomers followed by the calculations of second analytical derivatives as well as finite differences to compute a cubic force field.…”

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confidence: 99%

Decoding millimetre-wave spectra of 2-iminopropanenitrile, a candidate for astronomical observations

Luková

Kolesníková

Koucký

et al. 2022

A&A

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Aims. The recent detection of cyanomethanimine in the interstellar medium makes its methyl derivative, 2-iminopropanenitrile (CH 3 C(CN)NH), a promising candidate for an interstellar detection. The aim of this work is to extend the current knowledge of the laboratory rotational spectrum to higher frequencies, which is an essential prerequisite for an identification of the molecular species in the interstellar medium by millimetre-wave astronomy. Methods. The room-temperature rotational spectrum of 2-iminopropanenitrile has been measured in several frequency regions between 128 and 329 GHz. The A-E splittings of the rotational transitions arising from the methyl top internal rotation were analysed employing the ERHAM and XIAM programs. Results. A dataset of approximately 900 newly assigned rotational transitions in the ground state of the Z isomer and a set of refined molecular constants, including the internal rotation parameters, are reported. Moreover, this work provides the first spectral characterisation of the less stable E isomer ground state, as well as the three lowest-lying vibrationally excited states of the Z isomer, v 21 = 1, v 14 = 1, and v 20 = 1. This comprehensive spectroscopic study will allow a search for 2-iminopropanenitrile in the millimetrewave surveys of interstellar sources, such as those recorded by the Atacama Large Millimeter/submillimeter Array.

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Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

Melli

Melosso

Tasinato

et al. 2018

ApJ

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This%is%the%final%accepted%manuscript%of:% % A.% Melli,% M.% Melosso,% N.% Tasinato,% et% al.% ROTATIONAL% AND% INFRARED% SPECTROSCOPY% OF% ETHANIMINE:%A%ROUTE%TOWARDS%ITS%ASTROPHYSICAL%AND%PLANETARY%DETECTION.%Astrophys.%J.% 855,%123%(2018);%DOI:%10.3847/1538U4357/aaa899% % Available%at:%https://doi.org/10.3847/1538U4357/aaa899% % ABSTRACTEthanimine, a possible precursor of amino acids, is considered an important prebiotic molecule and thus may play important roles in the formation of biological building-blocks in the interstellar medium. In addition, its identification in Titan's atmosphere would be important for understanding the abiotic synthesis of organic species. An accurate computational characterization of the molecular structure, energetics and spectroscopic properties of the E and Z isomers of ethanimine, CH 3 CHNH, has been carried out by means of a composite scheme based on coupled-cluster techniques, which also accounts for extrapolation to the complete basis-set limit and core-valence correlation correction, combined with density functional theory for the treatment of vibrational anharmonic e↵ects. By combining the computational results with new millimeter-wave measurements up to 300 GHz, the rotational spectrum of both isomers can be accurately predicted up to 500 GHz. Furthermore, our computations allowed us to revise the infrared spectrum of both E -and Z -CH 3 CHNH, thus predicting all fundamental bands with high accuracy.

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Structural parameters, vibrational spectra and centrifugal distortion constants of F(CN)CNX (X=H, F, Cl, Br) and CH3(Y)CNH (Y=H, CN)

Cited by 3 publications

References 22 publications

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Decoding millimetre-wave spectra of 2-iminopropanenitrile, a candidate for astronomical observations

Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

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