Rotational spectra of van der Waals complexes: pyrrole–Ne and pyrrole–Ne<sub>2</sub>

Peña, Isabel; Cabezas, Carlos

doi:10.1039/d0cp04580b

Cited by 10 publications

(3 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this work, we report the rotational spectrum of the 26BP•••Ar cluster. In general, complexes involving aromatic molecules with five-to six-membered rings tend to exhibit a certain degree of rigidity [11]. Rare gases typically do not disrupt their internal dynamics or structural characteristics.…”

Section: Introductionmentioning

confidence: 99%

The Structure of 2,6-Di-tert-butylphenol–Argon by Rotational Spectroscopy

Li,

Maris,

Melandri

et al. 2023

Molecules

View full text Add to dashboard Cite

The molecular structure of a van der Waals-bonded complex involving 2,6-di-tert-butylphenol and a single argon atom has been determined through rotational spectroscopy. The experimentally derived structural parameters were compared to the outcomes of quantum chemical calculations that can accurately account for dispersive interactions in the cluster. The findings revealed a π-bound configuration for the complex, with the argon atom engaging the aromatic ring. The microwave spectrum reveals both fine and hyperfine tunneling components. The main spectral doubling is evident as two distinct clusters of lines, with an approximate separation of 179 MHz, attributed to the torsional motion associated with the hydroxyl group. Additionally, each component of this doublet further splits into three components, each with separations measuring less than 1 MHz. Investigation into intramolecular dynamics using a one-dimensional flexible model suggests that the main tunneling phenomenon originates from equivalent positions of the hydroxyl group. A double-minimum potential function with a barrier of 1000 (100) cm−1 effectively describes this extensive amplitude motion. However, the three-fold fine structure, potentially linked to internal motions within the tert-butyl group, requires additional scrutiny for a comprehensive understanding.

show abstract

Section: Introductionmentioning

confidence: 99%

The Structure of 2,6-Di-tert-butylphenol–Argon by Rotational Spectroscopy

Li,

Maris,

Melandri

et al. 2023

Molecules

View full text Add to dashboard Cite

show abstract

“…Previously, rotationally resolved spectra for the benzene–Ne (BzNe) complex were reported, 8,12,23,33–36 but no direct measurement of intermolecular vibrations for the BzNe complex has been conducted by now. The other AromNe complexes such as pyrrole-Ne, pyridine-Ne, pentafluoropyridine-Ne and some others were also studied by different experimental methods, 15,19,20,37–48 including the studies where intermolecular vibrations were measured. The experimental study of the intermolecular vibrations in AromNe complexes is more difficult when compared to the AromRg complexes with heavier Ar.…”

Section: Introductionmentioning

confidence: 99%

Character of intermolecular vibrations in the benzene–neon complex based on CCSD(T) and SAPT potential energy surfaces

Shirkov

2023

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…In this regard, polypyrrole (PPy) presents high electron-transfer capacity, stability, and low toxicity. Ppy interacts with organic and inorganic molecules by hydrophobic interactions via its extended aromatic structure and dipole moment [ 20 ]. However, the electrons of the imine group are not available to establish efficient hydrogen bonds.…”

Section: Introductionmentioning

confidence: 99%

A Molecularly Imprinted Polypyrrole/GO@Fe3O4 Nanocomposite Modified Impedimetric Sensor for the Routine Monitoring of Lysozyme

et al. 2022

View full text Add to dashboard Cite

Lysozyme (LYS) applications encompass anti-bacterial activity, analgesic, and anti-inflammatory effects. In this work, a porous framework that was based on the polymerization of pyrrole (PPy) in the presence of multi-functional graphene oxide/iron oxide composite (GO@Fe3O4) has been developed. Oxygen-containing and amine groups that were present in the nanocomposite were availed to assembly LYS as the molecularly imprinted polymer (MIP) template. The synthesized material (MIPPy/GO@Fe3O4) was electrodeposited on top of a gold microelectrode array. Transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) were used to confirm the adequate preparation of GO@Fe3O4, and the characterization of the resulting molecularly imprinted electrochemical sensor (MIECS) was carried out by electrochemical impedance spectrometry (EIS), FT-IR analysis, and scanning electron microscopy (SEM). The impedimetric responses were analyzed mathematically by fitting to a Q(Q(RW)) equivalent circuit and quantitative determination of LYS was obtained in a linear range from 1 pg/mL to 0.1 µg/mL, presenting good precision (RSD ≈ 10%, n = 5) and low limit of detection (LOD = 0.009 pg/mL). The fabrication of this device is relatively simple, scalable, rapid, and economical, and the sensor can be used up to nine times without disintegration. The MIECS was successfully applied to the determination of LYS in fresh chicken egg white sample and in a commercial drug, resulting in a straightforward platform for the routine monitoring of LYS.

show abstract

Rotational spectra of van der Waals complexes: pyrrole–Ne and pyrrole–Ne₂

Abstract: The van der Waals 1:1 and 1:2 adducts between the aromatic molecule pyrrole (Pyr) and the rare gas atom neon (Ne) have been investigated using a combination of chirped pulse...

Cited by 10 publications

References 44 publications

The Structure of 2,6-Di-tert-butylphenol–Argon by Rotational Spectroscopy

The Structure of 2,6-Di-tert-butylphenol–Argon by Rotational Spectroscopy

Character of intermolecular vibrations in the benzene–neon complex based on CCSD(T) and SAPT potential energy surfaces

A Molecularly Imprinted Polypyrrole/GO@Fe3O4 Nanocomposite Modified Impedimetric Sensor for the Routine Monitoring of Lysozyme

Contact Info

Product

Resources

About

Rotational spectra of van der Waals complexes: pyrrole–Ne and pyrrole–Ne2

Abstract: The van der Waals 1:1 and 1:2 adducts between the aromatic molecule pyrrole (Pyr) and the rare gas atom neon (Ne) have been investigated using a combination of chirped pulse...

Cited by 10 publications

References 44 publications

The Structure of 2,6-Di-tert-butylphenol–Argon by Rotational Spectroscopy

The Structure of 2,6-Di-tert-butylphenol–Argon by Rotational Spectroscopy

Character of intermolecular vibrations in the benzene–neon complex based on CCSD(T) and SAPT potential energy surfaces

A Molecularly Imprinted Polypyrrole/GO@Fe3O4 Nanocomposite Modified Impedimetric Sensor for the Routine Monitoring of Lysozyme

Contact Info

Product

Resources

About

Rotational spectra of van der Waals complexes: pyrrole–Ne and pyrrole–Ne₂