Molecular ɡ-values, Magnetic Susceptibility Anisotropics, Molecular Electric Quadrupole Moments, improved Molecular Electric Dipole Moments and <sup>14</sup>N-Quadrupole Coupling Constants of Acrylonitrile, H<sub>2</sub>C = CH—CN, and the Magnetic Susceptibility Tensor of the Nitrile Group

Stolze, M.; Sutter, D. H.

doi:10.1515/zna-1985-1007

Cited by 37 publications

(7 citation statements)

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“… a Microwave substitution structure taken from [ 24 ]; b Experimental dipole moment taken from [ 25 ]. …”

Section: Resultsmentioning

confidence: 99%

“…Prop-2-ynylideneamine, HC≡CCH=NH, is a transient tautomer of vinyl cyanide, CH 2 =CHC≡N. The latter molecule is very well characterized in the laboratory [ 21 , 22 , 23 , 24 , 25 ] and space [ 26 , 27 ]. The two isomers, Z-prop-2-ynylideneamine and E-prop-2-ynylideneamine, were detected by microwave [ 28 , 29 , 30 ] and infrared [ 31 , 32 ] techniques.…”

Section: Introductionmentioning

confidence: 99%

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Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Osman

Elroby

Aziz

et al. 2014

IJMS

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MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I), Z-prop-2-ynylideneamine (II), prop-1,2-diene-1-imine (III) and vinyl cyanide (IV). The energy near-equivalence and provenance of preference of isomers and tautomers were investigated by NBO calculations using HF and B3LYP methods with 6-311++G** and aug-cc-pvdz basis sets. All substrates have Cs symmetry. The optimized geometries were found to be mainly theoretical method dependent. All elected levels of theory have computed I/II total energy of isomerization (ΔE) of 1.707 to 3.707 kJ/mol in favour of II at 298.15 K. MP2 and CCSD methods have indicated clearly the preference of II over III; while the B3LYP functional predicted nearly similar total energies. All tested levels of theory yielded a global II/IV tautomerization total energy (ΔE) of 137.3–148.4 kJ/mol in support of IV at 298.15 K. The negative values of ΔS indicated that IV is favoured at low temperature. At high temperature, a reverse tautomerization becomes spontaneous and II is preferred. The existence of II in space was debated through the interpretation and analysis of the thermodynamic and kinetic studies of this tautomerization reaction and the presence of similar compounds in the Interstellar Medium (ISM).

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“… a Microwave substitution structure taken from [ 24 ]; b Experimental dipole moment taken from [ 25 ]. …”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Osman

Elroby

Aziz

et al. 2014

IJMS

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“…E-mail addresses: mohitkumarsharma32@yahoo.in, mksharma4@amity.edu. and = 0.894 D were obtained by Stolze & Sutter [9] which are modified to be = 3.821 D and = 0.687 D by Krasnicki & Kisiel [10], showing that its -type transitions are very strong as compared to thetype transitions. Thus, in the present investigation, we have considered -type transitions.…”

Section: Introductionmentioning

confidence: 93%

Vinyl cyanide (CH2CHCN) in interstellar space: potential spectral lines for its detection

Sharma

2019

Heliyon

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Vinyl cyanide is a molecule having planar geometry with electric dipole moment components, 3.821 and 0.687 . Thus, a -type transitions are very strong as compared to b -type transitions, and are considered in this investigation. The rotational levels for a -type transitions, may be divided into two distinct groups: one group having odd values of and the other having even values of . Using the known values of rotational and centrifugal distortion constant along with the electric dipole moment , we have calculated energies of lower 120 rotational levels, having energy up to 92 , for each group, and the probabilities for radiative transitions between the levels. These radiative transition probabilities in conjunction with the scaled values of collisional rate coefficients are used in the Sobolev Large Velocity Gradient analysis. Out of a large number of lines, we have selected the strongest ones. In the low lying levels, besides the 4 observed lines of CH 2 CHCN, we have discussed about 8 additional transitions, of which 2 showing the phenomenon of anomalous absorption and 6 showing emission feature are found. These lines may play important role for the search of vinyl cyanide in a cosmic object.

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“…CH 2 CHCN is a planar asymmetric rotor with a-and btype allowed transitions (µ a = 3.815 D and µ b = 0.894 D ; Stolze & Sutter 1985). All the transitions observed in IRC +10216 belong to the stronger a-type.…”

Section: Spectroscopy and Observationsmentioning

confidence: 99%

Detection of circumstellar CH2CHCN, CH2CN, CH3CCH and H2CS

Agundez,

Fonfria,

Cernicharo

et al. 2007

Preprint

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Aims. We report on the detection of vinyl cyanide (CH 2 CHCN), cyanomethyl radical (CH 2 CN), methylacetylene (CH 3 CCH) and thioformaldehyde (H 2 CS) in the C-rich star IRC +10216. These species, which are all known to exist in dark clouds, are detected for the first time in the circumstellar envelope around an AGB star. Methods. The four molecules have been detected trough pure rotational transitions in the course of a λ 3 mm line survey carried out with the IRAM 30-m telescope. The molecular column densities are derived by constructing rotational temperature diagrams. A detailed chemical model of the circumstellar envelope is used to analyze the formation of these molecular species. Results. We have found column densities in the range 5 × 10 12 -2 × 10 13 cm −2 , which translates to abundances relative to H 2 of several 10 −9 . The chemical model is reasonably successful in explaining the derived abundances through gas phase synthesis in the cold outer envelope. We also find that some of these molecules, CH 2 CHCN and CH 2 CN, are most probably excited trough infrared pumping to excited vibrational states. Conclusions. The detection of these species stresses the similarity between the molecular content of cold dark clouds and C-rich circumstellar envelopes. However, some differences in the chemistry are indicated by the fact that in IRC +10216 partially saturated carbon chains are present at a lower level than those which are highly unsaturated, while in TMC-1 both types of species have comparable abundances.

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Molecular ɡ-values, Magnetic Susceptibility Anisotropics, Molecular Electric Quadrupole Moments, improved Molecular Electric Dipole Moments and ¹⁴N-Quadrupole Coupling Constants of Acrylonitrile, H₂C = CH—CN, and the Magnetic Susceptibility Tensor of the Nitrile Group

Cited by 37 publications

References 0 publications

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Vinyl cyanide (CH2CHCN) in interstellar space: potential spectral lines for its detection

Detection of circumstellar CH2CHCN, CH2CN, CH3CCH and H2CS

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Molecular ɡ-values, Magnetic Susceptibility Anisotropics, Molecular Electric Quadrupole Moments, improved Molecular Electric Dipole Moments and 14N-Quadrupole Coupling Constants of Acrylonitrile, H2C = CH—CN, and the Magnetic Susceptibility Tensor of the Nitrile Group

Cited by 37 publications

References 0 publications

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Vinyl cyanide (CH2CHCN) in interstellar space: potential spectral lines for its detection

Detection of circumstellar CH2CHCN, CH2CN, CH3CCH and H2CS

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Molecular ɡ-values, Magnetic Susceptibility Anisotropics, Molecular Electric Quadrupole Moments, improved Molecular Electric Dipole Moments and ¹⁴N-Quadrupole Coupling Constants of Acrylonitrile, H₂C = CH—CN, and the Magnetic Susceptibility Tensor of the Nitrile Group