FS-SMP

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2019-01-28
15:11
Embargoed OpenAccess [PUBDB-2019-00819] Journal Article
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Microwave spectra and nuclear quadrupole structure of the $NH_{3}–N_{2}$ van der Waals complex and its deuterated isotopologues
The microwave spectrum of the NH$_3$–N$_2$ van der Waals complex has been observed in a supersonic molecular jet expansion via broadband (2-8 GHz) chirped-pulse Fourier-transform microwave spectroscopy. Two pure rotational R(0) transitions (J = 1 − 0) with different hyperfine structure patterns were detected. [...]
Published on 2018-12-11. Available in OpenAccess from 2019-12-11.: Download fulltextPDF Download fulltextPDF (PDFA);
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2019-01-28
13:47
[PUBDB-2019-00792] Journal Article
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State-Specific Enrichment of Chiral Conformers with Microwave Spectroscopy
An interesting class of molecules is that in which the molecules do not possess a stereogenic center but can become chiral because of their spatial arrangement. These molecules can be seen as chiral conformers, whose two nonsuperimposable forms can interconvert from one to another by rotations about single bonds. [...]
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2019-01-28
13:40
[PUBDB-2019-00790] Journal Article

Sensing Chirality with Rotational Spectroscopy
Chiroptical spectroscopy techniques for the differentiation of enantiomers in the condensed phase are based on an established paradigm that relies on symmetry breaking using circularly polarized light. We review a novel approach for the study of chiral molecules in the gas phase using broadband rotational spectroscopy, namely microwave three-wave mixing, which is a coherent, nonlinear, and resonant process. [...]
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2019-01-11
14:10
Embargoed OpenAccess [PUBDB-2019-00407] Journal Article

Electron-withdrawing effects on the molecular structure of 2- and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4-nitrobenzonitrile
The rotational spectra of 2- and 3-nitrobenzonitrile were recorded via chirped-pulse Fourier transform microwave spectroscopy in the frequency range of 2–8 GHz. These molecules each display large dipole moments, making them viable candidates for deceleration and trapping experiments with AC-electric fields. [...]
Published on 2018-08-03. Available in OpenAccess from 2019-08-03.: Nitroanisole - Download fulltextPDF Download fulltextPDF (PDFA); Supplementary_material - Download fulltextPDF Download fulltextPDF (PDFA); Restricted: Download fulltextPDF Download fulltextPDF (PDFA);
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2019-01-11
08:51
[PUBDB-2019-00384] Journal Article
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The Effect of Dispersion on the Structure of Diphenyl Ether Aggregates
Dispersion interactions can play an important role in understanding unusual binding behaviors. This is illustrated by a systematic study of the structural preferences of diphenyl ether (DPE)–alcohol aggregates, for which OH⋅⋅⋅O‐bound or OH⋅⋅⋅$π$‐bound isomers can be formed. [...]
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2019-01-11
08:26
Embargoed OpenAccess [PUBDB-2019-00379] Journal Article

Flexibility at the Fringes: Conformations of the Steroid Hormone $\beta$-Estradiol
ChemPhysChem 19(21), 2915 - 2920 () [10.1002/cphc.201800647]  GO
We present the accurate experimental structure of the steroid hormone β‐estradiol obtained with high‐resolution rotational spectroscopy under the solvent free, isolated, and cold conditions of a molecular jet. This is the first time that the rotational signature of a steroid hormone is reported. [...]
Published on 2018-11-06. Available in OpenAccess from 2019-11-06.: TOC - Download fulltextPDF Download fulltextPDF (PDFA); Estradiol_manuscript - Download fulltextPDF Download fulltextPDF (PDFA); Estradiol_supporting_information - Download fulltextPDF Download fulltextPDF (PDFA); Restricted: Download fulltextPDF Download fulltextPDF (PDFA);
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2019-01-10
17:21
OpenAccess [PUBDB-2019-00352] Journal Article
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The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking
The structure of the isolated aggregate of phenyl vinyl ether and methanol is studied by combining a multi-spectroscopic approach and quantum-chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π-docking motifs via the phenyl and vinyl moieties, with an additional less populated OH∙∙∙P(phenyl)-bound isomer detected only by microwave spectroscopy [...]
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2019-01-10
16:53
Embargoed OpenAccess [PUBDB-2019-00342] Journal Article
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Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water
In the current work we present a detailed analysis of the chiral molecule pulegone, which is a constituent of essential oils, using broadband rotational spectroscopy. Two conformers are observed under the cold conditions of a molecular jet. [...]
Published on 2018-01-12. Available in OpenAccess from 2019-01-12.: Download fulltextPDF Download fulltextPDF (PDFA); Restricted: Download fulltextPDF Download fulltextPDF (PDFA);
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2019-01-10
13:00
[PUBDB-2019-00284] Journal Article

Wet Sunscreens in the Gas Phase: Structures of Isolated and Microsolvated Oxybenzone
New insights into the structural intricacies of solvated sunscreen compounds are presented. Using high-resolution rotational spectroscopy with supersonic jets and quantum-chemistry calculations, we navigate the conformational space of oxybenzone and oxybenzone–water clusters. [...]
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2019-01-10
12:31
[PUBDB-2019-00279] Journal Article
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Isomerism of the Aniline Trimer
Weaker intermolecular forces expand the isomerization alternatives for molecular aggregation, as observed for the prototype models of the aniline trimer (An$_3$) and the monohydrated aniline dimer (An$_2$‐W) when compared to the phenol trimer. In this experiment the aniline clusters were generated in a jet‐cooled expansion and probed using broadband (chirped‐pulsed) microwave spectroscopy. [...]
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