The microwave spectra and molecular structures of (E)-1-chloro-1,2-difluoroethylene and its complex with the argon atom

Leung, Helen O.; Marshall, Mark D.; Bozzi, Aaron T.; Horowitz, Jonah; Nino, Andres C.; Tandon, Hannah; Yoon, Leonard

doi:10.1016/j.jms.2021.111520

Cited by 3 publications

(2 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although the noble gases are inert under these types of experimental conditions, they can still perturb the molecules and complexes being studied [3,7,31,51,55,[72][73][74][75][76][77]. Several studies involving Ar-tagged complexes demonstrate the potential of Ar to engage in favorable intermolecular dispersion and induction interactions when utilized as an isotropic probe of electron density to provide insight into regions of a molecule or molecular cluster of interest [51,53,54,58,59,[62][63][64][65]68,78].…”

Section: Introductionmentioning

confidence: 99%

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

Rock,

Tschumper

2023

IJMS

View full text Add to dashboard Cite

This work systematically examines the interactions between a single argon atom and the edges and faces of cyclic H2O clusters containing three–five water molecules (Ar(H2O)n=3–5). Full geometry optimizations and subsequent harmonic vibrational frequency computations were performed using MP2 with a triple-ζ correlation consistent basis set augmented with diffuse functions on the heavy atoms (cc-pVTZ for H and aug-cc-pVTZ for O and Ar; denoted as haTZ). Optimized structures and harmonic vibrational frequencies were also obtained with the two-body–many-body (2b:Mb) and three-body–many-body (3b:Mb) techniques; here, high-level CCSD(T) computations capture up through the two-body or three-body contributions from the many-body expansion, respectively, while less demanding MP2 computations recover all higher-order contributions. Five unique stationary points have been identified in which Ar binds to the cyclic water trimer, along with four for (H2O)4 and three for (H2O)5. To the best of our knowledge, eleven of these twelve structures have been characterized here for the first time. Ar consistently binds more strongly to the faces than the edges of the cyclic (H2O)n clusters, by as much as a factor of two. The 3b:Mb electronic energies computed with the haTZ basis set indicate that Ar binds to the faces of the water clusters by at least 3 kJ mol−1 and by nearly 6 kJ mol−1 for one Ar(H2O)5 complex. An analysis of the interaction energies for the different binding motifs based on symmetry-adapted perturbation theory (SAPT) indicates that dispersion interactions are primarily responsible for the observed trends. The binding of a single Ar atom to a face of these cyclic water clusters can induce perturbations to the harmonic vibrational frequencies on the order of 5 cm−1 for some hydrogen-bonded OH stretching frequencies.

show abstract

Section: Introductionmentioning

confidence: 99%

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

Rock,

Tschumper

2023

IJMS

View full text Add to dashboard Cite

show abstract

“…In addition, halogenated ethenes represent well-suited probes for characterizing the complex balance between van der Waals forces and steric effects that rules intermolecular interactions. Thus, many works have reported on the experimental and theoretical investigations carried out on the heterodimers between halogenated ethenes and noble gases [ 16 , 17 , 18 ], acids [ 19 ] or other different molecules [ 20 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

et al. 2022

View full text Add to dashboard Cite

In the last decade, halogenated ethenes have seen an increasing interest for different applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same time, their adverse effects as atmospheric pollutants require environmental monitoring, especially by remote sensing spectroscopic techniques. For this purpose, an accurate characterization of the spectroscopic fingerprint—in particular, those of relevance for rotational–vibrational spectroscopy—of the target molecules is strongly needed. This work provides an integrated computational–theoretical investigation on R1122 (2-Chloro-1,1-difluoro-ethylene, ClHC=CF2), a compound widely employed as a key intermediate in different chemical processes. State-of-the-art quantum chemical calculations relying on CCSD(T)-based composite schemes and hybrid CCSD(T)/DFT approaches are used to obtain an accurate prediction of the structural, rotational and vibrational spectroscopic properties. In addition, the equilibrium geometry is obtained by exploiting the semi-experimental method. The theoretical predictions are used to guide the analysis of the experimentally recorded gas-phase infrared spectrum, which is assigned in the 400–6500 cm−1 region. Furthermore, absorption cross sections are accurately determined over the same spectral range. Finally, by using the obtained spectroscopic data, a first estimate of the global warming potential of R1122 vibrational spectra is obtained.

show abstract

The microwave spectra and molecular structures of (Z)-1-chloro-3,3,3-trifluoropropene and its gas-phase heterodimer with the argon atom

Leung

Marshall

Hong

et al. 2023

Journal of Molecular Spectroscopy

View full text Add to dashboard Cite

The microwave spectra and molecular structures of (E)-1-chloro-1,2-difluoroethylene and its complex with the argon atom

Cited by 3 publications

References 21 publications

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

The microwave spectra and molecular structures of (Z)-1-chloro-3,3,3-trifluoropropene and its gas-phase heterodimer with the argon atom

Contact Info

Product

Resources

About