The microwave spectrum of the C2H2…AgI complex assigned and analysed using PGOPHER Article Swipe
Susanna L. Stephens
,
David P. Tew
,
Nicholas R. Walker
,
A. C. Legon
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1016/j.jms.2022.111701
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1016/j.jms.2022.111701
Rotational spectra of four isotopologues of C2H2…AgI have been recorded between 6.5 and 18.5 GHz by chirped-pulse Fourier transform microwave spectroscopy. The complex is generated through laser ablation of a silver target in the presence of a gas sample containing low concentrations of C2H2 and CF3I in argon undergoing supersonic expansion. Rotational constants, A0, B0 and C0, centrifugal distortion constants, ΔJ and ΔJK, and nuclear quadrupole coupling constants, χaa(I) and χbb(I) − χcc(I) have been determined through spectroscopic assignment and fitting in Western's PGOPHER program. The experimental results are reported alongside those of ab initio calculations at the CCSD(T)(F12*)/AVTZ level. The complex is shown to adopt a C2v, T-shaped geometry and structural parameters are evaluated. The r0 parameters that respectively represent the bond distance separating the two carbon atoms of C2H2, denoted as r(CC), and the CCH angle, denoted as ∠(*−C−H), are determined to be 1.2228(40) Å and 187.4(6)◦, respectively. This implies that the geometry of the C2H2 sub-unit of the complex is distorted from the geometry of the isolated C2H2 molecule. The CC bond lengthens by 0.0162(41) Å and C2H2 bends away from linearity by 7.4(6)° on formation of the complex between C2H2 and AgI where r0 parameters are used for the comparison. Trends in the force constants of bonds, and in the nuclear quadrupole coupling constant of the iodine nucleus, χaa(I), for B…AgI complexes are examined where B is varied across the series (B = Ar, H3N, H2O, H2S, C2H2, H3P and CO).
Related Topics
Concepts
Isotopologue
Quadrupole
Rotational spectroscopy
Bond length
Molecular geometry
Coupling constant
Microwave
Materials science
Molecule
Ab initio
Atomic physics
Ab initio quantum chemistry methods
Spectral line
Spectroscopy
Nuclear magnetic resonance
Analytical Chemistry (journal)
Molecular physics
Physics
Chemistry
Quantum mechanics
Particle physics
Chromatography
Astronomy
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.jms.2022.111701
- https://ars.els-cdn.com/content/image/1-s2.0-S0022285222001187-ga1_lrg.jpg
- OA Status
- hybrid
- References
- 34
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4302024030
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4302024030Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1016/j.jms.2022.111701Digital Object Identifier
- Title
-
The microwave spectrum of the C2H2…AgI complex assigned and analysed using PGOPHERWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-10-05Full publication date if available
- Authors
-
Susanna L. Stephens, David P. Tew, Nicholas R. Walker, A. C. LegonList of authors in order
- Landing page
-
https://doi.org/10.1016/j.jms.2022.111701Publisher landing page
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https://ars.els-cdn.com/content/image/1-s2.0-S0022285222001187-ga1_lrg.jpgDirect link to full text PDF
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://ars.els-cdn.com/content/image/1-s2.0-S0022285222001187-ga1_lrg.jpgDirect OA link when available
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Isotopologue, Quadrupole, Rotational spectroscopy, Bond length, Molecular geometry, Coupling constant, Microwave, Materials science, Molecule, Ab initio, Atomic physics, Ab initio quantum chemistry methods, Spectral line, Spectroscopy, Nuclear magnetic resonance, Analytical Chemistry (journal), Molecular physics, Physics, Chemistry, Quantum mechanics, Particle physics, Chromatography, AstronomyTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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34Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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