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Volume 1, September
 
 

Spectrosc. J., Volume 1, Issue 1 (June 2023) – 5 articles

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16 pages, 2372 KiB  
Article
Barrier to Methyl Internal Rotation and Equilibrium Structure of 2-Methylthiophene Determined by Microwave Spectroscopy
by Kenneth J. Koziol, Hamza El Hadki, Arne Lüchow, Natalja Vogt, Jean Demaison and Ha Vinh Lam Nguyen
Spectrosc. J. 2023, 1(1), 49-64; https://doi.org/10.3390/spectroscj1010005 - 30 May 2023
Cited by 2 | Viewed by 1263
Abstract
The microwave spectrum of 2-methylthiophene was recorded in a frequency range from 2 to 26.5 GHz using a molecular-jet Fourier transform microwave spectrometer with a Fabry–Pérot type resonator chamber and coaxial arrangement of the resonator and the molecular beam. Measuring and assigning spectra [...] Read more.
The microwave spectrum of 2-methylthiophene was recorded in a frequency range from 2 to 26.5 GHz using a molecular-jet Fourier transform microwave spectrometer with a Fabry–Pérot type resonator chamber and coaxial arrangement of the resonator and the molecular beam. Measuring and assigning spectra of the 34S and 13C isotopologues allowed the determination of the semiexperimental equilibrium structure (reSE). Comparing the structure to that of thiophene revealed a decrease in the ∠(S−C2−C3) angle from 111.595(6)° to 111.37(1)° by addition of the methyl group to the C(2) position, as well as an increase in the S−C2 bond length from 1.7102(1) Å to 1.7219(2) Å. A–E splittings from internal rotation of the methyl group were observed, and the V3 potential in the vibrational ground state was determined to be 197.7324(18) cm−1. The V3 value and the rotational constants A, B, C were calculated with a large number of different methods and basis sets for benchmarking purposes by comparing them to the fitted parameters. The V3 value was also compared to those of other thiophene and furan derivatives to gain a better understanding of the steric and electrostatic effects in these classes of compounds. Full article
(This article belongs to the Special Issue Feature Papers in Spectroscopy Journal)
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12 pages, 1237 KiB  
Article
Age-Related Fourier-Transform Infrared Spectroscopic Changes in Protein Conformation in an Aging Model of Human Dermal Fibroblasts
by Cláudia Martins, Idália Almeida, Sandra Rebelo, Sandra Magalhães and Alexandra Nunes
Spectrosc. J. 2023, 1(1), 37-48; https://doi.org/10.3390/spectroscj1010004 - 24 Apr 2023
Cited by 2 | Viewed by 1486
Abstract
The loss of proteostasis, which results in the accumulation of misfolded proteins, is one of the hallmarks of aging and is frequently associated with the aging process. Fibroblasts are a cellular model widely used in the study of aging and can mimic the [...] Read more.
The loss of proteostasis, which results in the accumulation of misfolded proteins, is one of the hallmarks of aging and is frequently associated with the aging process. Fibroblasts are a cellular model widely used in the study of aging and can mimic the loss of proteostasis that occurs in the human body. When studying human aging using fibroblasts, two approaches can be used: fibroblasts from the same donor aged in vitro until senescence or fibroblasts from donors of different ages. A previous study by our group showed that the first approach can be used in the study of aging. Thus, this work aimed to study the spectroscopic profile of human dermal fibroblasts from four donors of different ages using Fourier-transform infrared spectroscopy to identify changes in protein conformation and to compare results with those obtained in the previous study. Partial least squares regression analysis and peak intensity analysis suggested that fibroblasts from older donors were characterized by an increase in the levels of antiparallel β-sheets and a decrease in intermolecular β-sheets, in agreement with our previous results. Full article
(This article belongs to the Special Issue Feature Papers in Spectroscopy Journal)
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9 pages, 833 KiB  
Communication
Diode Laser Overtone Spectroscopy of Methyl Iodide at 850 nm
by Alessandro Lucchesini
Spectrosc. J. 2023, 1(1), 28-36; https://doi.org/10.3390/spectroscj1010003 - 12 Apr 2023
Viewed by 1076
Abstract
Using Tunable Diode Laser Absorption Spectroscopy (TDLAS), 82 CH3I overtone absorption lines were detected for the first time in the range between 11,660 and 11,840 cm1 (844–857 nm), with strengths estimated around 1027–1026 cm/molecule. [...] Read more.
Using Tunable Diode Laser Absorption Spectroscopy (TDLAS), 82 CH3I overtone absorption lines were detected for the first time in the range between 11,660 and 11,840 cm1 (844–857 nm), with strengths estimated around 1027–1026 cm/molecule. The lines were measured utilizing commercial heterostructure F–P type diode lasers, multipass cells, and wavelength modulation spectroscopy with the second harmonic detection technique. A high modulation amplitude approach was adopted for the analysis of the line shapes. Self-broadening coefficients were obtained for two lines. Full article
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25 pages, 5230 KiB  
Review
Interpreting the Microwave Spectra of Diatomic Molecules
by Cory C. Pye
Spectrosc. J. 2023, 1(1), 3-27; https://doi.org/10.3390/spectroscj1010002 - 08 Feb 2023
Cited by 1 | Viewed by 2692
Abstract
A brief review of the theory of the rigid rotor and its application to microwave spectroscopy is given. By careful selection of examples, procedures are given for the analysis of successively more complicated spectra, and the theory is extended to the harmonic nonrigid [...] Read more.
A brief review of the theory of the rigid rotor and its application to microwave spectroscopy is given. By careful selection of examples, procedures are given for the analysis of successively more complicated spectra, and the theory is extended to the harmonic nonrigid rotor and anharmonic nonrigid rotor when needed. The microwave spectra of carbon monoxide, and of some alkali halides, provide excellent examples for analysis and for student exercises. Full article
(This article belongs to the Special Issue Feature Papers in Spectroscopy Journal)
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2 pages, 13412 KiB  
Editorial
Spectroscopy Journal—Open Access Journal on Spectroscopy
by Clemens Burda
Spectrosc. J. 2023, 1(1), 1-2; https://doi.org/10.3390/spectroscj1010001 - 27 Dec 2022
Cited by 1 | Viewed by 1847
Abstract
It is my great pleasure to inaugurate the new MDPI journal, [...] Full article
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