The rotational spectrum of the 1:1 N,N-diethylhydroxylamine-water complex has been investigated using pulsed jet Fourier transform microwave spectroscopy in the 6.5-18.5 GHz frequency region. The most stable conformer has been detected as well as the 13C monosubstituted isotopologues in natural abundance and the 18O enriched water species, allowing to determine the nitrogen nuclear quadrupole coupling constants and the molecular structure in the vibrational ground state. The molecule has a Cs symmetry and the water lies in the bc symmetry plane forming two hydrogen bonds with the NOH frame with length: dHOH·NOH = 1.974 Å and dH2O·HON = 2.096 Å. From symmetry-adapted perturbation theory calculations coupled to atoms in molecule approach, the corresponding interaction energy values are estimated to be 24 and 13 kJ·mol-1, respectively. The great strength of the intermolecular interaction involving the nitrogen atom is in agreement with the high reactivity of hydroxylamine compounds at the nitrogen site.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9737918 | PMC |
| http://dx.doi.org/10.3390/molecules27238190 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Reviving the Lieb-Schultz-Mattis theorem in open quantum systems.
Natl Sci Rev
January 2025
Institute for Advanced Study, Tsinghua University, Beijing 100084, China.
In closed systems, the celebrated Lieb-Schultz-Mattis (LSM) theorem states that a one-dimensional locally interacting half-integer spin chain with translation and spin rotation symmetries cannot have a non-degenerate gapped ground state. However, the applicability of this theorem is diminished when the system interacts with a bath and loses its energy conservation. In this letter, we propose that the LSM theorem can be revived in the entanglement Hamiltonian when the coupling to the bath renders the system short-range correlated.
View Article and Find Full Text PDFAbsorption spectra of PS in the ultraviolet and infrared region.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 China. Electronic address:
The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.
View Article and Find Full Text PDFDetection Method for Bolt Loosening Based on Summation Coefficient of Absolute Spectrum Ratio.
Sensors (Basel)
January 2025
Fujian Provincial Key Laboratory of Terahertz Functional Devices and Intelligent Sensing, School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou 350108, China.
A bolt loosening detection method based on the summation coefficient of the absolute spectrum ratio technique is proposed to address the prevalent issue of bolt loosening in mechanical connections. This proposed method involves initially collecting vibration and rotation speed signals of the motor bolt connection structure, acquiring the baseline spectrum curve of a healthy structure and the spectrum curves of non-healthy structures under different degrees of bolt looseness through chirp Fourier transform (CFT). Subsequently, the spectrum ratio curves between healthy and non-healthy structures are calculated for different degrees of bolt loosening, and then the Summation Coefficient of Absolute Spectrum Ratio (SCASR) is defined to indicate the looseness.
View Article and Find Full Text PDFSubmillimeter-Wave Spectroscopy of the CHO Radical.
J Phys Chem A
January 2025
Astrophysik/I. Physikalisches Institut, Universität zu Köln, Köln 50937, Germany.
The methoxy radical, CHO, has long been studied experimentally and theoretically by spectroscopists because it displays a weak Jahn-Teller effect in its electronic ground state, combined with a strong spin-orbit interaction. In this work, we report an extension of the measurement of the pure rotational spectrum of the radical in its vibrational ground state in the submillimeter-wave region (350-860 GHz). CHO was produced by H-abstraction from methanol using F atoms, and its spectrum was probed in absorption using an association of source-frequency modulation and Zeeman modulation spectroscopy.
View Article and Find Full Text PDFGas-phase conformational landscape and ring-puckered structure of 1-aminoindane.
Chemphyschem
January 2025
Universidad de Valladolid Facultad de Ciencias, Química Física y Química Inorgánica, SPAIN.
Indane-based molecules are effective scaffolds for different pharmaceutical products, so it is relevant to analyze the relation between structure and functionality in indane derivatives. Here, we have characterized the conformational landscape and molecular structure of 1-aminoindane in the gas phase using chirped-excitation Fourier-transform microwave spectroscopy and computational methods. The rotational spectrum confirmed the presence of two conformers, which were identified based on their rotational constants and 14N nuclear quadrupole coupling tensor elements.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!