High-resolution Spectra Research Articles

Detailed Abundances of the Planet-hosting TOI-1173 A/B System: Possible Evidence of Planet Engulfment in a Very Wide Binary

Over the last decade, studies of large samples of binary systems have identified chemical anomalies and shown that they might be attributed to planet formation or planet engulfment. However, both scenarios have primarily been tested in pairs without known exoplanets. In this work, we explore these scenarios in the newly detected planet-hosting wide binary TOI-1173 A/B (projected separation ∼11,400 au), using high-resolution MAROON-X and ARCES spectra. We determined photospheric stellar parameters both by fitting stellar models and via the spectroscopic equilibrium approach. Both analyses agree and suggest that they are cool main-sequence stars located in the thin disk. A line-by-line differential analysis between the components (B−A) displays an abundance pattern in the condensation temperature plane, where the planet-hosting star TOI-1173 A is enhanced in refractory elements such as iron by more than 0.05 dex. This suggests the engulfment of ∼18 M ⊕ of rocky material in star A. Our hypothesis is supported by the dynamics of the system (detailed in our companion paper), which suggest that the super-Neptune TOI-1173 A b might have been delivered to its current short period (∼7 days) through circularization and von Zeipel–Lidov–Kozai mechanisms, thereby triggering the engulfment of inner rocky exoplanets.

Multistructured Accretion Flow of Sgr A*. I. Examination of a Radiatively Inefficient Accretion Flow Model

The extreme low-luminosity supermassive black hole Sgr A* provides a unique laboratory in which to test models of radiatively inefficient accretion flows (RIAFs). Previous fits to the quiescent Chandra ACIS-S spectrum found that a RIAF model with an equal inflow–outflow balance works well. In this work, we apply the RIAF model to the Chandra HETG-S spectrum obtained through the Chandra X-ray Visionary Program, which displays features suggestive of temperature and velocity structures within the plasma. A comprehensive forward model analysis accounting for the accretion flow geometry and HETG-S instrumental effects is required for a full interpretation of the quiescent Chandra HETG-S spectrum. We present a RIAF model that takes these effects into account. Our fits to the high-resolution grating spectrum indicate an inflow balanced by an outflow (s ∼ 1) alongside a temperature profile that appears shallower than what would be expected from a gravitational potential following 1/r. The data require that the abundance of iron relative to solar is Z Fe < 0.32 Z ⊙ (90% credible interval), much lower than the 2 Z ⊙ metallicity measured in nearby late-type giants. While future missions like NewAthena will provide higher spectral resolution, source separation will continue to be a problem. Leveraging Chandra’s unparalleled spatial resolution, which is not expected to be surpassed for decades, remains essential for detailed investigations of the densely populated Galactic center in X-rays.

The IACOB project

Context. With the advent of large spectroscopic surveys, automated stellar parameter determination has become commonplace. Nevertheless, spectral classification still offers a quick and useful alternative for obtaining parameter estimates for large samples of spectra of varying quality. Aims. We present a new atlas of stellar spectra covering the B-type range, with the intention of providing detailed classification criteria valid for modern spectra and improving the grid of reliable standards. This new grid will be used in future works to provide classification criteria beyond the classical classification range and addressing, in particular, the use of Gaia/RVS spectra. Methods. We analysed historical standards by means of multiple high-resolution spectra, marking out problematic cases and complementing the grid with a new set of reliable comparators. We then elaborated on a new set of classification criteria based on high-quality R = 4000 spectra. Results. Our new classification grid is much thicker than any previous set of standards, presenting a high degree of self-consistency. Although it is based entirely on morphological criteria, the grid demonstrates a much better correlation with different physical parameters. Conclusions. The new grid can be used to study classification criteria in other spectral ranges, providing a valuable tool for the study of B-type stars that covers a very wide range of temperatures, luminosities, and stellar masses. The very process of classification also offers valuable insights into stellar evolution.

The R-process Alliance: Fifth Data Release from the Search for R-process-enhanced Metal-poor Stars in the Galactic Halo with the GTC* * This paper includes data gathered with the 10.4 m Gran Telescopio Canarias located at La Palma, Canary Islands, Spain.

Understanding the abundance pattern of metal-poor stars and the production of heavy elements through various nucleosynthesis processes offers crucial insights into the chemical evolution of the Milky Way, revealing primary sites and major sources of rapid neutron-capture process (r-process) material in the Universe. In this fifth data release from the R-Process Alliance (RPA), we present the detailed chemical abundances of 41 faint (down to V = 15.8) and extremely metal-poor (down to [Fe/H] = −3.3) halo stars selected from the RPA. We obtained high-resolution spectra for these objects with the HORuS spectrograph on the Gran Telescopio Canarias. We measure the abundances of light, α, Fe-peak, and neutron-capture elements. We report the discovery of five carbon-enhanced metal-poor, one limited-r, three r-I, and four r-II stars, and six Mg-poor stars. We also identify one star of a possible globular cluster origin at an extremely low metallicity at [Fe/H] = −3.0. This adds to the growing evidence of a lower-limit metallicity floor for globular cluster abundances. We use the abundances of Fe-peak elements and the α-elements to investigate the contributions from different nucleosynthesis channels in the progenitor supernovae. We find the distribution of [Mg/Eu] as a function of [Fe/H] to have different enrichment levels, indicating different possible pathways and sites of their production. We also reveal differences in the trends of the neutron-capture element abundances of Sr, Ba, and Eu of various r-I and r-II stars from the RPA data releases, which provide constraints on their nucleosynthesis sites and subsequent evolution.

The AMBRE Project: Lead abundance in Galactic stars

Context. The chemical evolution of neutron capture elements in the Milky Way is still a matter of debate. Although more and more studies investigate their chemical behaviour, there is still a lack of a significant large sample of abundances of a key heavy element: lead. Aims. Lead is the final product of the s-process nucleosynthesis channel and is one of the most stable heavy elements. The goal of this article is to present the largest catalogue of homogeneous Pb abundances, in particular for metallicities higher than −1.0 dex, and then to study the lead content of the Milky Way. Methods. We analysed high-resolution spectra from the ESO UVES and FEROS archives. Atmospheric parameters were taken from the AMBRE parametrisation. We used the automated abundance method GAUGUIN to derive lead abundances in 653 slow-rotating FGK-type stars from the 368.34 nm Pb I line. Results. We present the largest catalogue of Local Thermodynamic Equilibrium (LTE) and non-LTE lead abundances ever published with metallicities ranging from −2.9 to 0.6 dex and [Pb/Fe] from −0.7 to 3.3 dex. Within this sample, no lead-enhanced Asymptotic Giant Branch (AGB) stars were found, but nine lead-enhanced metal-poor stars ([Pb/Fe] &gt; 1.5) were detected. Most of them were already identified as carbon-enhanced metal-poor stars with enrichments in other s-process species. The lead abundance of 13 Gaia Benchmark Stars are also provided. We then investigated the Pb content of the Milky Way disc by computing vertical and radial gradients and found a slightly decreasing [Pb/Fe] radial trend with metallicity. This trend together with other related ratios ([Pb/Eu], [Pb/Ba], and [Pb/α]) are interpreted thanks to chemical evolution models. The two-infall model closely reproduces the observed trends with respect to the metallicity. It is also found that the AGB contribution to the Pb Galactic enrichment has to be strongly reduced. Moreover, the contribution of massive stars with rather high rotational velocities should be favoured in the low-metallicity regime.

Growth of Ta-doped SnO2 on GaN as a UV-transparent conducting electrode and band alignment properties of the heterojunction

GaN-based ultraviolet light emitting diodes (UV LEDs) have attracted considerable attention in recent years and are required in various applications such as healthcare, light illumination, and optical communication. However, the limited UV transparency of the electrodes like indium-doped tin oxide has hindered the external quantum efficiency of current UV LEDs. In this work, we present the growth of UV-transparent Ta-doped SnO2 (TTO) thin films on GaN as a promising UV-transparent electrode for LEDs. TTO thin films with a thickness of 200 nm exhibit optical transmission exceeding 80% at the wavelength of 300 nm, with a low resistivity of 2.5 × 10−4 Ω·cm and a low contact resistance of 1.7 × 10−2 Ω cm2 to n-type GaN. High-resolution x-ray photoemission spectra were employed to reveal insight into the electronic structure of TTO and the interfacial band alignment of TTO/GaN heterojunction. The wide optical bandgap (∼4.6 eV) and high UV transparency of TTO films stem from a significant Burstein–Moss shift due to degenerate doping, giving rise to metal-like characteristics and a small barrier height at the interface of TTO/GaN. These findings imply the origin of low contact resistivity of TTO to n-type GaN and may be applicable to the development of UV-transparent electrodes of optoelectronic devices.

Application of UHPLC-QqQ-MS/MS Method for Quantification of Beta-Adrenergic Blocking Agents (β-Blockers) in Human Postmortem Specimens.

Betablockers are one of the most frequently used medications in cardiology. They can lead to fatal drops in blood pressure and heart rhythm disturbances. Death is functional, and poisoning with this group of drugs can be difficult to detect. The liquid-liquid extraction (LLE) method developed using ethyl acetate at pH 9 successfully identified 18 β-blockers in human blood. The method's limit of quantification (LOQ) was in the range of 0.1 to 0.5 ng/mL. No carryover of substances between samples was detected, and no interfering ion current signals were observed in the biological samples at the retention times of the compounds or internal standards. All compounds had a coefficient of determination (R2) above 0.995. Intraday and interday precision (RSD%) and accuracy (RE%) for low and high QC levels were within 1.7-12.3% and -14.4 to 14.1%, respectively. Very good recovery (80.0-119.6%) and matrix effect (±20.0%) values were achieved for all compounds. In addition, fragmentation spectra were collected for all the examined substances, and high-resolution spectra were presented for landiolol and metipranolol, because they are not available in commercial HRMS spectra databases. The developed method was applied in authentic postmortem samples.

Reaping the Chemical Diversity of Morinagamyces vermicularis Using Feature-Based Molecular Networking.

Moringadepsin (6) and chaetone B (7) were isolated by us in the course of a conventional chemical screening of Morinagamyces vermicularis CBS 303.81, a fungus belonging to the relatively underexplored family Schizotheciaceae of the phylum Ascomycota. Since these metabolites did not account for the antifungal activity observed in a crude extract of this fungus, we utilized an MS/MS-based molecular networking approach to get a thorough insight into the secondary metabolites produced by this strain. Manual annotation of high-resolution fragmentation mass spectra by CANOPUS classified a major molecular family as putatively new thiodiketopiperazines. However, these results were opposite to the results of ChemWalker analysis based solely on MS/MS data, assigning these metabolites as various polyketides. Thus, targeted preparative HPLC isolation focusing on the most abundant features within this major molecular family resulted in the isolation of five secondary metabolites. Their structures were elucidated based on HRMS and NMR data as four new thiodiketopiperazine derivatives, botryosulfuranols D-G (1-4), alongside the known botryosulfuranol A (5). Compounds 1-3 and 5 exhibited moderate to weak antifungal activity against different test strains, accounting for the initial antifungal activity observed for its crude extract. Our study stressed the importance of full NMR-based structure elucidation for metabolomics research.

High-resolution X-ray spectra of the compact binary supersoft X-ray source CAL 87

In this study we present an analysis of the archival X-ray data of the eclipsing supersoft X-ray binary CAL 87 observed with the Chandra Advanced CCD Imaging Spectrometer (ACIS) camera and Low Energy Transmission Grating (LETG) in 2001 August and with XMM-Newton in 2003 April. The high-resolution X-ray spectra are almost unchanged on the two different dates. The average unabsorbed X-ray luminosity during the exposure was 4.64 − 5.46 × 1036 ergs s−1 in 2001 and 4.54 − 4.82 × 1036 ergs s−1 in 2003, with prominent and redshifted emission lines, mostly of nitrogen, oxygen, iron, and argon, contributing to at least 30% of the X-ray flux. The continuum X-ray flux is at least an order of magnitude too low for a hot hydrogen-burning white dwarf (WD). However, the continuum flux is consistent with Thomson-scattering reflecting about 5% of the light of a hydrogen-burning WD with effective temperature of 800 000 K and a mass of ∼1.2 M⊙. It has been noted that a large Thomson-scattering corona explains the X-ray eclipse of CAL 87, in which the size of the eclipsed region is found to be on the order of a solar radius. The emission lines originate in an even more extended region beyond the eclipsed central X-ray source; the emission spectrum is very complex, with unusual line ratios.

Slowly Rotating Peculiar Star BD00°1659 as a Benchmark for Stratification Studies in Ap/Bp Stars

We present the results of a self-consistent analysis of the magnetic silicon star BD+00°1659, based on its high-resolution spectra taken from the ESPaDOnS archive (R = 68,000). This narrow-lined star shows the typical high Si abundance and Si ii– iii anomaly, making it an ideal prototype for investigating the vertical distribution of Si and Fe in the stellar atmosphere. The derived abundances, ranging from helium to lanthanides, confirm the star’s classification as a silicon Bp spectral type. Silicon and iron are represented by lines of different ionisation stages (Fe i– iii, Si i– iii), indicating an ionisation imbalance interpreted as evidence of atmospheric stratification. Our stratification analysis reveals that there is a jump in iron and silicon abundances of 1.5 dex at atmospheric layers with an optical depth of logτ5000 = −0.85–−1.00. Non-LTE calculations for iron in this stratified atmosphere show minor non-LTE effects. Our results can be applied to studying the impact of stratification on the emergent flux in rapidly rotating Si stars with similar atmospheric parameters and abundance anomalies (for example, MX TrA), where direct stratification analysis is challenging due to line blending.

WASP 0346-21: An EL CVn-type Eclipsing Binary with Multiperiodic Pulsations in a Triple System

Very Large Telescope/UVES spectroscopic and Transiting Exoplanet Survey Satellite (TESS) photometric observations for WASP 0346-21 allow the direct determination of its physical properties, along with the detection of a circumbinary object and oscillating signals. The high-resolution spectra yielded the radial velocities of all three stars and the atmospheric parameters of T eff,A = 7225 ± 42 K, [M/H] = 0.30 ± 0.03 dex, and v A sini = 78 ± 5 km s−1 of the primary component. The combined analysis of these observations resulted in the fundamental parameters of the eclipsing components and the third light of l 3 = 0.043 ± 0.004, which is consistent with the light contribution of the tertiary star observed in the echelle spectra. WASP 0346-21 A resides within the overlapping main-sequence domain of δ Sct and γ Dor variables, while the secondary component of M B = 0.185 ± 0.013 M ⊙, R B = 0.308 ± 0.023 R ⊙, T eff,B = 10,655 ± 146 K, and L B = 1.09 ± 0.17 L ⊙ matches well with the low-mass white dwarf (WD) model for Z = 0.01, corresponding to the thick disk population classified by the Galactic kinematics. Multifrequency analyses were performed on the residual TESS data after removing the binarity effects. The low frequencies around 26.348 day−1 and 17.683 day−1 are δ Sct pulsations originating from WASP 0346-21 A, and the high frequencies of 97.996 day−1 and 90.460 day−1 are considered to be extremely low-mass WD oscillations. These results demonstrate that WASP 0346-21 is a hierarchical triple system, consisting of an EL CVn binary with multiperiodic pulsations in each component and a distant outer tertiary.

XUV irradiation of young planetary atmospheres. Results from a joint XMM-Newton and HST observation of HIP67522

The evaporation and the chemistry of the atmospheres of warm and hot planets are strongly determined by the high-energy irradiation they receive from their parent stars. This is more crucial among young extra-solar systems because of the high activity of stars at early ages. In particular, the extreme-ultraviolet (EUV) part of the stellar spectrum drives significant processes of photo-chemical interaction, but it is not directly measurable because of strong interstellar absorption and a lack of sufficiently sensitive instrumentation. An alternative approach is to derive synthetic spectra from the analysis of far-ultraviolet (FUV) and X-ray emission lines, which allow us to estimate the missed flux in the EUV band. We performed joint and simultaneous spectroscopy of with and the Hubble Space Telescope (HST) in order to reconstruct the full high-energy spectrum of this 17\,Myr-old solar-type (G0) star, which is the youngest transiting multiplanet system known to date. We performed a time-resolved spectral analysis of the observations, including quiescent emission and flaring variability. We then derived the emission measure distribution (EMD) versus temperature of the chromospheric and coronal plasma from the high-resolution spectra obtained in X-rays with RGS and in FUV with COS. We derived broad-band X-ray and EUV luminosities from the synthetic spectrum based on the EMD, which allowed us to test alternative EUV versus\ X-ray scaling laws available in the literature. We also employed the total X--EUV flux received by the inner planet of the system to estimate its instantaneous atmospheric mass-loss rate. We confirm that is a very active star with a hot corona, reaching plasma temperatures above 20\,MK even in quiescent state. Its EUV/X-ray flux ratio falls in between the predictions of the two scaling laws we tested, indicating an important spread in the stellar properties, which requires further investigation.

Stellar Characterization and Chemical Abundances of Exoplanet-hosting M Dwarfs from APOGEE Spectra: Future JWST Targets

Exoplanets hosting M dwarfs are the best targets to characterize Earth-like or super-Earth planetary atmospheres with the James Webb Space Telescope (JWST). We determine detailed stellar parameters (T eff, logg, and ξ) and individual abundances of 12 elements for four cool M dwarfs hosting exoplanets TOI-1685, GJ 436, GJ 3470, and TOI-2445, scheduled for future observations by the JWST. The analysis utilizes high-resolution near-infrared spectra from the Sloan Digital Sky Survey IV APOGEE survey between 1.51 and 1.69 μm. Based on 1D LTE plane-parallel models, we find that TOI-2445 is slightly metal poor ([Fe/H] = −0.16 ± 0.09 dex), while TOI-1685, GJ 436, and GJ 3470 are more metal rich ([Fe/H] = 0.06 ± 0.18, 0.10 ± 0.20, and 0.25 ± 0.15 dex, respectively). The derived C/O ratios for TOI-2445, TOI-1685, GJ 436, and GJ 3470 are 0.526 ± 0.027, 0.558 ± 0.097, 0.561 ± 0.029, and 0.638 ± 0.015, respectively. From the results for 28 M dwarfs analyzed homogeneously from Apache Point Observatory Galactic Evolution Experiment (APOGEE) spectra, we find exoplanet-hosting M dwarfs exhibit a C/O abundance ratio approximately 0.01–0.05 higher than those with nondetected exoplanets, at limits of a statistically significant offset. A linear regression of the [Fe/H] versus C/O distribution reveals a noticeable difference in the angular coefficient between FGK dwarfs (0.27) and M dwarfs (0.13). Assuming our abundance ratios of Ca/Mg, Si/Mg, Al/Mg, and Fe/Mg, we determine a mass of 3.276−0.419+0.448 M ⊕ for TOI-2445 b, which has a density (6.793 −0.099+0.005 g cm−3) and core mass fraction (0.329 −0.049+0.028 ) very similar to Earth’s. We also present an atlas of 113 well-defined spectral lines to analyze M dwarfs in the H band and a comprehensive evaluation of uncertainties from variations in the atmospheric parameters, signal-to-noise ratio, and pseudocontinuum.

Interface Energy-Level Reorganization for Efficient Perovskite γ-Ray Detectors.

Metal halide perovskites are promising candidates for γ-rayspectrum detectors. However, achieving high-resolution energy spectra in single-photon pulse-height analysis mode remains challenging, due to the inevitable leakage currents degrade the recognizable fingerprint energies which is critical for resolving γ-ray spectroscopy. We demonstrate under high bias voltage, a deficient contact barrier can lead to excessive surface charge injection, thereby increasing leakage current from electrodes to perovskites. Hence, we conceive to employ surface ligand engineering on perovskite single crystals to manipulate energy levels to suppress leakage current. In particular, anchoring a strong dipole ligand onto the perovskite induced surface charge-density displacement, leading to a downward band bending and heightened the corresponding contact barrier. Consequently, the strategy minimized the detectors'leakage current by an order of magnitude, to as low as 44 nA cm-2. The resulting detectors show a significant improvement in energy resolution, 3.9% for 22Na 511 keV γ-rays has been achieved at room temperature. The resulting detector further resolves each fingerprint energy for 152Eu γ-spectrum, representing one of the best γ-rays perovskite detectors reported to date. Moreover, the detectors exhibited stabilized energy resolution without any degradation under a continuous electric fieldfor over 300 minutes, representing the longest longevity reported to date.

Extracting Scalar Couplings From Complex 1H NMR Spectra Using a Simple 2D J-Resolved Sequence.

Measurement of scalar couplings between protons is a very challenging task because of complex multiplet patterns and severe overlapping of these multiplets in congested 1D spectra. Numerous 2D J-resolved sequences now exist that utilize either the Zangger-Sterk or PSYCHE or z-filter elements along with selective refocusing and pure-shift schemes to generate high-resolution phase-sensitive spectra with simple doublets in dimension. Herein, we present a 2D J-resolved sequence that employs a simple element consisting of hard pulses and inter-pulse delays to generate phase-sensitive spectra. This simple element in combination with selective refocusing eliminates all the undesired components including the intense axial peaks, thus provides clean 2D J-resolved spectra with signals of only two targeted protons with simple doublets in dimension and full multiplets of target protons in dimension. This high selectivity thus obviates the need for extra filtering elements and pure-shift acquisition schemes that are integrated into existing sequences to facilitate coupling measurements in overcrowded signals. It is therefore anticipated that this sequence, with the ease of implementation and ability to extract coupling values from highly congested spectra, should turn out an important tool for structural and conformational analyses in chemical and biological studies.

Low-energy argon ion beam irradiation for the surface modification and reduction of graphene oxide: Insights from XPS

Developing environmentally friendly methods for reducing graphene oxide (GO) is essential. This study investigates the surface modification and reduction of GO films using 200 eV argon ion (Ar+) beam irradiation. X-ray Photoelectron Spectroscopy (XPS) analysis reveals significant chemical changes on the GO surface. GO was irradiated with a 200 eV Ar+beam for varying times (0–80 s). XPS survey spectra showed the presence of carbon and oxygen, with an increasing carbon atomic percentage over time. High-resolution XPS spectra of C 1s revealed peaks corresponding to sp2, C–OH, O–C–O, CO, and O–CO bonds. In the O 1s spectra, CO, O–C–O, and C–OH groups were observed. Upon irradiation, the CO peak consistently decreased, the O–C–O peak fluctuated, and the C–OH peak increased, indicating effective reduction of CO groups, dynamic changes in O–C–O functionalities, and the formation of additional C–OH groups. The C/O ratio increased from ∼2.4 to 2.7, underscoring the reduction process and enhanced carbon content. This method proves to be an efficient approach for producing reduced graphene oxide (rGO) with improved properties for advanced applications.

Controllable growth of large 1T-NbTe2 nanosheets on mica by chemical vapor deposition and its magnetic properties

Two-dimensional (2D) magnetic materials have recently attracted broad attention for their potential technological applications. Here, we report controllable growth of NbTe2 nanosheets on mica substrate by atmospheric chemical vapor deposition. Different from the SiO2/Si substrates, dangling bonds on the surface of the mica are absent, which induces low nucleation density and higher lateral growth rate. As a result, the lateral size of NbTe2 nanosheets on mica substrates can be significantly larger than those on SiO2/Si substrates. Large single crystal NbTe2 nanosheets with a lateral size of up to 151 µm were fabricated on a mica. High-resolution transmission electron microscope image, XRD patterns and Raman spectra reveal the NbTe2 nanosheets adopt the single crystal with 1T phase. Furthermore, the NbTe2 nanosheets on mica demonstrate ferromagnetic properties with a Curie temperature of up to 162 K. Our work paves the way for the atmospheric chemical vapor deposition growth and applications of many more 2D magnets.

New Sample of Ultracool Dwarf Benchmarks with Detailed Chemical Characterization

Ultracool dwarfs (UCDs) are considered prime targets for galactic archeology due to their abundance, long lifespans, and the sensitivity of their spectra to chemical composition. To calibrate larger surveys, a sample of benchmark UCDs with robust abundances is necessary. We present [Fe/H], [α/Fe] and abundances of 13 elements, inferred from high-resolution spectra of 13 FGK primaries hosting a UCD companion. For a subset of our sample with APOGEE observations, individual abundances agree within 0.06 dex on average.

New quantum assignments and analysis of high-resolution H212CO spectra in the range 3700–4450 cm-1

Four spectra of formaldehyde in natural isotopic abundance in the 3700–5200 cm-1 region were recorded at low temperature 160–166 K at Synchrotron SOLEIL for various pressures. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures in the range 3700–4450 cm-1 and analyzed using ab initio based effective Hamiltonian and line intensities computed using new ab initio dipole moment surface. A new measured line list contains positions and intensities for 6177 features. Refined parameters of effective Hamiltonian were fitted to all assigned line positions with the RMS deviations of 0.001 cm-1. Updated line lists include intensity values based on ab initio variational calculations which were subsequently empirically optimized. Comparison of our theoretical simulation with previously available data as well as with high-resolution and low-resolution experimental spectra are reported.

Natural α-Methylene-γ-Butyrolactone Analogues: Synthesis and Evaluation of Isoaurone Derivatives as Antifungal Agents.

In order to develop novel, efficient and green fungicides, a series of novel isoaurone derivatives were designed and synthesized, which were characterized by 1H and 13C NMR, high-resolution mass spectra and melting points. The target compounds showed different inhibitory activities against seven plant pathogenic fungi. Compounds 1, 12, 17, 20, 22, 24 and intermediate A showed more than 90% inhibition rates against S. s at 50 mg/L. Interestingly, compound 22 and intermediate A showed the great inhibitory effect against S. s with EC50 values of 4.65 and 4.24 mg/L, which were better than the lead compound isoaurone (EC50 = 15.62 mg/L). The EC50 values of compounds 17 and 24 against B. c were 13.94 and 22.13 mg/L. Moreover, compound 19 displayed significant antifungal activity against G. g with the EC50 value of 11.88 mg/L. Theoretical calculations by DFT revealed that the α, β-unsaturated carbonyl bond and the benzyl ring are very importantly linked to the strength of the fungicidal activity. Therefore, this study identified a valuable antifungal lead compound for further development of green fungicides.