The 2-butyn-1-yl radical is an isomer of CH and is structurally similar to the propargyl radical, which is the simplest resonance-stabilized hydrocarbon radical. The CH radical is likely to be important to astrochemistry and combustion, similar to propargyl, yet little research has been done on its spectroscopic properties. In this work, seven vibrational bands of the 2-butyn-1-yl radical are reported. The radical was formed by pyrolysis of 1-bromo-2-butyne at 800 K and isolated in a low-temperature argon matrix. The experimentally observed frequencies and intensities of the seven vibrational bands were found to be consistent with QCISD predictions from the literature and with new B3LYP calculations in this work.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.0c02218 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structural, morphological and biological assessment of magnetic hydroxyapatite with superior hyperthermia potential for orthopedic applications.
Sci Rep
January 2025
Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore, Tamil Nadu, 632014, India.
Hydroxyapatite (HA) is an important constituent of natural bone. The properties of HA can be enhanced with the help of various ionic substitutions in the crystal lattice of HA. Iron (Fe) is a vital element present in bones and teeth.
View Article and Find Full Text PDF2,4-Dichlorophenoxyacetic Acid in the Gas and Crystal Phases and Its Intercalation in Montmorillonite-An Experimental and Theoretical Study.
Molecules
January 2025
Instituto Andaluz de Ciencias de la Tierra (IACT-CSIC), Consejo Superior de Investigaciones Científicas, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain.
Many properties of 2,4-dichlorophenoxyacetic acid (2,4-D) depend on its molecular environment, such as whether it is an isolated molecule, a dimer, or in a crystalline state. The molecular geometry, conformational analysis, and vibrational spectrum of 2,4-D were theoretically calculated using Density Functional Theory (DFT) methods. A new slightly more stable conformer was found, which is different to those previously reported.
View Article and Find Full Text PDFEncapsulation of Vecuronium and Rocuronium by Sugammadex Investigated by Surface-Enhanced Raman Spectroscopy.
Molecules
January 2025
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, 10000 Zagreb, Croatia.
Aiming toward a novel, noninvasive technique, with a real-time potential application in the monitoring of the complexation of steroidal neuromuscular blocker drugs Vecuronium () and Rocuronium () with sugammadex (, medication for the reversal of neuromuscular blockade induced by or in general anesthesia), we developed proof-of-principle methodology based on surface-enhanced Raman spectroscopy (SERS). Silver nanoparticles prepared by the reduction of silver ions with hydroxylamine hydrochloride were used as SERS-active substrates, additionally aggregated with calcium nitrate as needed. The and SERS spectra were obtained within the biorelevant 5 × 10-1 × 10 M range, as well as the SERS of , though the latter was observed only in the presence of the aggregating agent.
View Article and Find Full Text PDFDeciphering the abnormal IR spectral density of phthalic acid dimer crystals: Unveiling the role of the dynamical effects of the Davydov coupling and the mechanisms of relaxation.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Physics Department, College of Science, King Faisal University, Al Ahsa, 31982, Saudi Arabia. Electronic address:
To consistently determine the anomalous characteristics of phthalic acid crystal (PAC) derivatives, we performed quantum dynamics simulations of the infrared spectral density of the h-PAC and d-PAC isotopomers that show up in the H/D isotopic frequency domain at two different temperatures viz. 77 and 298 K. A theoretical framework explaining the dynamical cooperative interactions within the hydrogen bonds (HBs) in the PAC crystals across a simulation of IR spectral density of the stretching band was developed.
View Article and Find Full Text PDFHydrogen-Bond-Regulated Tb-Centered Emission in a Zn-Tb Heterometallic Compound for Water Sensing in Ethanol and Gasoline.
Inorg Chem
January 2025
College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, China.
Luminescent lanthanide compounds stand out for their distinctive characteristics including narrow emission bands, substantial Stokes shifts, high quantum yields, and unique luminescent colors. However, Ln is highly susceptible to vibrational quenching from X-H (X = O/N) high-energy oscillators in the embedded organic antenna, resulting in significant nonradiative energy dissipation of the D excited states of Ln. Herein, we introduce a strategy based on supramolecular interactions to modulate the nonradiative transitions in a new Zn-Tb heterometallic compound, [ZnTb(HL)(NO)Cl]·2CHCN·HO (), based on a phenyl-substituted pyrazolinone-modified salicylamide-imide ligand ().
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!