Comprehensive analysis of the rotational spectrum of 2,2-dichloropropane

Białkowska-Jaworska, E.; Pszczółkowski, L.; Kisiel, Zbigniew

doi:10.1016/j.jms.2014.12.024

Cited by 10 publications

(4 citation statements)

References 27 publications

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“…It was found that there is a small difference between θ za and the bond axis, but that such difference is easily calculable. This has been used in structural evaluations in several other molecules [18][19][20], as well as in the (HCl) 2 H 2 O cluster [21]. Presently we note that the structural angle θ str = 17.5 • between the ∠(CNC) bisector and the a-principal inertial axis evaluated from the quadrupole information for N r compares well with the angle θ str = 19.2 • from the structure of AMW evaluated in the next section.…”

Section: Hyperfine Coupling Constantssupporting

confidence: 69%

From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water

2021

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We report the observation and analysis of the rotational spectrum of a 1:1 cluster between 2-aminopyridine and water (AMW) carried out with supersonic expansion Fourier transform microwave spectroscopy at 4.7–16.5 GHz. Measurements of the 2-aminopyridine monomer (AMP) were also extended up to 333 GHz for the room-temperature rotational spectrum and to resolved hyperfine splitting resulting from the presence of two 14N quadrupolar nuclei. Supersonic expansion measurements for both AMP and AMW were also carried out for two synthesized isotopic species with single deuteration on the phenyl ring. Nuclear quadrupole hyperfine structure has also been resolved for AMW and the derived splitting constants were used as an aid in structural analysis. The structure of the AMW cluster was determined from the three sets of available rotational constants and the hydrogen bonding configuration is compared with those for clusters with water of similarly sized single-ring molecules. Experimental results aided by quantum chemistry computations allow the conclusion that the water molecule is unusually strongly bound by two hydrogen bonds, OH...N and O...HN, to the NCNH atomic chain of AMP with the potential to replace hydrogen bonds to the identical structural segment in cytosine and adenine in CT and AT nucleic acid base pairs.

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Section: Hyperfine Coupling Constantssupporting

confidence: 69%

From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water

2021

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“…[28] in order to check for possible transitions of 2CP in the legacy mm wave spectrum of DCP used for the results reported in Ref. [21]. We were readily able to identify 36 different a R-branch transitions with values of K a from 0 to 6.…”

Section: Spectroscopic Constants For 2-chloropropenementioning

confidence: 94%

“…2 and it ensured satisfactory operation over the complete 2-18 GHz frequency range. We have recently published an extensive analysis of the rotational spectrum of the DCP molecule [21] so it was natural to use this molecule for calibration of the performance of the new spectrometer. A spectrum obtained near the low frequency limit of the new spectrometer is shown in Fig.…”

Section: Background Resonancesmentioning

confidence: 99%

Identification of Trace 2-Chloropropene with a New Chirped Pulse Microwave Spectrometer

Kisiel

Kosarzewski

2017

Acta Phys. Pol. A

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The design of a new chirped pulse, Fourier-transform microwave spectrometer for recording broadband rotational spectra of supersonic expansion samples is described. The spectrometer can record spectral windows of width of up to 2.2 GHz over the 2-18 GHz frequency region. It is complemented by a new FFT program with several novel features. Tests of the spectrometer revealed the presence of an initially unknown volatile trace molecule in a sample of 2,2-dichloropropane (DCP). The broadband nature of the new spectrometer allowed rapid assignment of the new species as 2-chloropropene, CH3CCl=CH2 (2CP). Additional mm wave measurements combined with analysis of previous DCP spectra up to 311 GHz allow us to report the hitherto most precise spectroscopic constants for 2CP.

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“…From a rotational spectroscopy perspective, cases involving two quadrupolar nuclei pose a significant challenge, as the hyperfine patterns can be quite complex. A survey of the literature shows a number of examples in which the hyperfine structure of molecules with two chlorine atoms has been investigated via microwave spectroscopy in the last seven decades. − In the earliest studies, as Stark-modulated microwave spectrometers measured line positions to only a few hundreds of kHz, the splitting patterns were only partially resolved for a few transitions, or the spectral analysis was completed with only one hyperfine component for each transition. − More recently, the improved resolution of Fourier transform microwave (FTMW) spectrometers has enabled more comprehensive studies of dichlorinated species − ,− and their weakly bound complexes. − …”

Section: Introductionmentioning

confidence: 99%

Analysis of the Complex Quadrupole Hyperfine Patterns for Two Chlorine Nuclei in the Rotational Spectrum of 2,5-Dichlorothiophene

Daudet

Wijngaarden

2021

J. Phys. Chem. A

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The rotational spectrum of 2,5-dichlorothiophene (DCT) was measured for the first time using Fourier transform microwave spectroscopy from 5.5−19 GHz. Dense hyperfine splitting patterns due to the two quadrupolar chlorine nuclei (I = 3/2) were resolved and assigned for the 35 Cl-35 Cl, 37 Cl-35 Cl, and 37 Cl-37 Cl isotopologues and for the two 13 C and one 34 S analogues with two 35 Cl atoms, allowing derivation of their respective nuclear quadrupole coupling tensors. The rotational constants obtained from fitting the spectra of the six isotopic species allowed derivation of the experimental geometry of DCT for comparison with the equilibrium structure computed at the MP2/aug-cc-pVTZ level. This revealed that the electron-withdrawing effect of chlorine causes small distortions in the ring geometry relative to thiophene, including a 1.1°increase in the two S−C−C angles and a 0.012 Å increase in the two S−C bond lengths.

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Comprehensive analysis of the rotational spectrum of 2,2-dichloropropane

Cited by 10 publications

References 27 publications

From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water

From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water

Identification of Trace 2-Chloropropene with a New Chirped Pulse Microwave Spectrometer

Analysis of the Complex Quadrupole Hyperfine Patterns for Two Chlorine Nuclei in the Rotational Spectrum of 2,5-Dichlorothiophene

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