First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol

Motiyenko, R. A.; Margulès, L.; Goubet, Manuel; Møllendal, Harald; Konovalov, Alexey; Guillemin, Jean‐Claude

doi:10.1021/jp912082b

Cited by 7 publications

(15 citation statements)

References 28 publications

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“…A Hamiltonian, which includes Coriolis coupling similar to the one used successfully for ethanetellurol, 45 seemed to be a natural choice. The Hamiltonian 40 we employed, includes a coupling between the two states of the type F bc (J ̂bJ ̂c + J ̂cJ ̂b).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

et al. 2012

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The rotational spectrum of cyanoacetaldehyde (NCCH(2)CHO) has been investigated in the 19.5-80.5 and 150-500 GHz spectral regions. It is found that cyanoacetaldehyde is strongly preferred over its tautomer cyanovinylalcohol (NCCH═CHOH) in the gas phase. The spectra of two rotameric forms of cyanoacetaldehyde produced by rotation about the central C-C bond have been assigned. The C-C-C-O dihedral angle has an unusual value of 151(3)° from the synperiplanar (0°) position in one of the conformers denoted I, while this dihedral angle is exactly synperiplanar in the second rotamer called II, which therefore has C(s) symmetry. Conformer I is found to be preferred over II by 2.9(8) kJ/mol from relative intensity measurements. A double minimum potential for rotation about the central C-C bond with a small barrier maximum at the exact antiperiplanar (180°) position leads to Coriolis perturbations in the rotational spectrum of conformer I. Selected transitions of I were fitted to a Hamiltonian allowing for this sort of interaction, and the separation between the two lowest vibrational states was determined to be 58794(14) MHz [1.96112(5) cm(-1)]. Attempts to include additional transitions in the fits using this Hamiltonian failed, and it is concluded that it lacks interaction terms to account satisfactorily for all the observed transitions. The situation was different for II. More than 2000 transitions were assigned and fitted to the usual Watson Hamiltonian, which allowed very accurate values to be determined not only for the rotational constants, but for many centrifugal distortion constants as well. Two vibrationally excited states were also assigned for this form. Theoretical calculations were performed at the B3LYP, MP2, and CCSD levels of theory using large basis sets to augment the experimental work. The predictions of these calculations turned out to be in good agreement with most experimental results.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

et al. 2012

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“…Addition of HSn n Bu 3 to the diorganoditellurides RTeTeR (R = Me, H 2 C=CH, H 2 C=CHCH 2 , H 2 C=CHCH 2 CH 2 , cyclo -C 3 H 5 , and cyclo -C 3 H 5 –CH 2 ; 1288 – 1293 ) provides the volatile organotellurols RTeH ( 1294 – 1299 ) as shown in eq 113 . Microwave spectroscopy was used to study the following tellurols in the gas phase: EtTeH ( 1300 ), H 2 C=CHTeH ( 1295 ), and H 2 C=CHCH 2 TeH ( 1296 ) . Lastly, the silyltellurols ( t Bu 3 Si)TeH ( 1301 ) and ( t Bu 2 PhSi)TeH ( 1302 ) were synthesized …”

Section: Molecular Hydrides Of the Group 16 Metals (Selenium And Tell...mentioning

confidence: 99%

“…1401 1299) as shown in eq 113. 1402 Microwave spectroscopy was used to study the following tellurols in the gas phase: EtTeH (1300), 1403 H 2 C=CHTeH (1295), 1404 and H 2 C=CHCH 2 TeH (1296). 1402 Lastly, the silyltellurols ( t Bu 3 Si)TeH ( 1301) and ( t Bu 2 PhSi)TeH (1302) were synthesized.…”

Section: Molecular Tellurium Hydridesmentioning

confidence: 99%

Molecular Main Group Metal Hydrides

et al. 2021

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This review serves to document advances in the synthesis, versatile bonding, and reactivity of molecular main group metal hydrides within Groups 1, 2, and 12−16. Particular attention will be given to the emerging use of said hydrides in the rapidly expanding field of Main Group element-mediated catalysis. While this review is comprehensive in nature, focus will be given to research appearing in the open literature since 2001.

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“…We have successfully employed this method in previous studies showing the same kind of double minimum LAM (Motiyenko et al 2010Smirnov et al 2013). Is has been shown by Christen et al (2002) that the RAS formalism is equivalent to the IAM approches developed by Hougen and coworkers for molecules with several large amplitude motions (Hougen 1985;Coudert & Hougen 1988).…”

Section: Analysis Of the Spectramentioning

confidence: 88%

Submillimeter spectra of 2-hydroxyacetonitrile (glycolonitrile; HOCH₂CN) and its searches in GBT PRIMOS observations of Sgr B2(N)

Margulès

McGuire

Senent

et al. 2017

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Context. Recent experimental works have studied the possible formation of hydroxyacetonitrile on astrophysical grains. It was formed from hydrogen cyanide (HCN) and formaldehyde (H 2 CO) in the presence of water under interstellar medium conditions. Because these precursor molecules are abundant, hydroxyacetonitrile is an excellent target for interstellar detection. Aims. Previous studies of the rotational spectra were limited to 40 GHz, resulting in an inaccurate line list when predicted up to the millimeter-wave range. We measured and analyzed its spectra up to 600 GHz to enable is searches using cutting-edge millimeter and submillimeter observatories. Methods. The molecule 2-hydroxyacetonitrile exhibits large amplitude motion that is due to the torsion of the hydroxyl group. The analysis of the spectra was made using the RAS formalism available in the SPFIT program with Watson's S-reduction Hamiltonians. Results. The submillimeter spectra of hydroxyacetonitrile, an astrophysically interesting molecule, were analyzed. More than 5000 lines were fitted with quantum number values reaching 75 and 25 for J and K a , respectively. An accurate line list and partition function were provided. A search for hydroxyacetonitrile in publicly available GBT PRIMOS project, IRAM 30 m, and Herschel HEXOS observations of the Sgr B2(N) high-mass star-forming region resulted in a non-detection; upper limits to the column density were determined.

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First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol

Cited by 7 publications

References 28 publications

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

Molecular Main Group Metal Hydrides

Submillimeter spectra of 2-hydroxyacetonitrile (glycolonitrile; HOCH₂CN) and its searches in GBT PRIMOS observations of Sgr B2(N)

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First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol

Cited by 7 publications

References 28 publications

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

Molecular Main Group Metal Hydrides

Submillimeter spectra of 2-hydroxyacetonitrile (glycolonitrile; HOCH2CN) and its searches in GBT PRIMOS observations of Sgr B2(N)

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Submillimeter spectra of 2-hydroxyacetonitrile (glycolonitrile; HOCH₂CN) and its searches in GBT PRIMOS observations of Sgr B2(N)