Rotational Transitions Research Articles

Quantum rotational dynamics of linear C5 at low interstellar temperatures for H2 collision.

The quantum dynamics of carbon chains through H2 and He collisions in the interstellar medium (ISM) is an important step toward accurate modeling of their abundance in non-local thermodynamic equilibrium conditions. The C5(Σg+1) molecule is the longest pure carbon chain detected in the ISM to date. While He collisions are computationally easy to perform, the collision with much more abundant H2 is both complicated and computationally demanding. Using templates for approximating p-H2 collisional rates, such as scaling He rates and using a reduced 4D → 2D potential energy surface (PES), has limited applicability. On the other hand, any such approximation does not exist for o-H2. Therefore, a full rotational dynamics of C5 with both p- and o-H2 is performed considering both molecules as rigid-rotors. The PES is calculated using CCSD(T)-F12a/AVTZ, and a neural network fitting model has been carefully chosen to strictly obey spectroscopic accuracy and augment the PES. The augmented PES is then expanded into radial terms using the bispherical harmonics function, and close coupling calculations have been done to get the cross sections and, subsequently, rate coefficients for various rotational transitions of C5.

Probing the Electronic Manifold of MgCl with Millimeter-Wave Spectroscopy and Theory: (3)2Σ+ and (4)2Σ+ States.

The millimeter/submillimeter spectrum of magnesium chloride (MgCl) has been observed in two new electronic excited states, (3)2Σ+ and (4)2Σ+, using direct absorption methods. The molecule was synthesized in a mixture of Cl2, argon, and magnesium vapor. For the (3)2Σ+ state, multiple rotational transitions were measured in the v = 0 level for all six isotopologues (24Mg35Cl, 24Mg37Cl, 25Mg35Cl, 25Mg37Cl, 26Mg35Cl, and 26Mg37Cl), as well as up to v = 13 for 24Mg35Cl. For the (4)2Σ+ state, less intense spectra were recorded for 24Mg35Cl (v = 0-2). Equilibrium rotational parameters were determined for both states for 24Mg35Cl, as well as rotational constants and 25Mg hyperfine parameters for the other isotopologues. A perturbation was observed between rotational levels of the two states due to an avoided crossing. Computations were also carried out at the CASPT2 and MRCISD+Q levels, and the resulting bond lengths for (3)2Σ+ and (4)2Σ+ states agree well with the experimental values of re = 2.536 and 2.361 Å. The computations show that the (3)2Σ+ state has a double-well potential; however, the state behaves as a single well with unperturbed vibrational levels up to v = 13 due to nonadiabatic interactions with the (4)2Σ+ state.

Blowing Star Formation Away in Active Galactic Nuclei Hosts. I. Observation of Warm Molecular Outflows with JWST MIRI

We use the James Webb Space Telescope Mid-Infrared Instrument medium-resolution spectrometer observations of the radio-loud active galactic nucleus (AGN) host UGC 8782 to map the warm molecular and ionized gas kinematics. The data reveal spatially resolved outflows in the inner 2 kpc, seen in low ionization (traced by the [Ar ii] 6.99 μm emission) and in warm molecular gas (traced by the H2 rotational transitions). We find a maximum mass-outflow rate of 4.90 ± 2.04 M ⊙ yr−1 at ∼900 pc from the nucleus for the warm outflow (198 K ≤ T ≤ 1000 K) and estimate an outflow rate of up to 1.22 ± 0.51 M ⊙ yr−1 for the hotter gas phase (T > 1000 K). These outflows can clear the entire nuclear reservoir of warm molecular gas in about 1 Myr. The derived kinetic power of the molecular outflows leads to coupling efficiencies of 2%–5% of the AGN luminosity, way above the minimum expected for the AGN feedback to be effective in quenching the star formation.

The deformation mechanism of low symmetric Ti–Pt intermetallic compounds containing high density of planar defects

Intermetallic compounds typically exhibit limited plastic deformation capacity due to challenges in activating dislocation slip and deformation twinning, coupled with a lack of alternative deformation mechanisms. Ti–Pt alloys are a prevalent type of intermetallic compound utilized in high-temperature shape memory alloys and as materials for energy applications in electric fields. However, they often exhibit poor deformation capability. Here, we prepared a low-symmetry intermetallic phase, Ti4Pt3, which demonstrates significant plastic deformation capability. This phase features a high density of parallel planar defects, resulting in an exceptionally large lattice periodicity perpendicular to these defects. Through in-situ scanning electron microscope compression tests, we observed substantial plastic deformation in this new phase. Analysis of the deformed Ti4Pt3 phase revealed that the dense planar defects create uniformly distributed sites of internal stress concentration, enabling a rapid increase in back stress within crystals. This phenomenon leads to notable lattice rotation and localized order-disorder transitions, both crucial mechanisms facilitating plastic deformation and enhancing deformation capacity. Our research underscores the potential of leveraging structural asymmetry to enable unconventional deformation mechanisms, thereby enhancing the plasticity of intermetallic materials.

Geometry of the argon…imidazole complex revealed by the microwave spectra of four isotopologues

The rotational spectra of four isotopologues of an isolated complex formed between an argon atom and imidazole, Ar…imidazole, have been recorded in the 6–19 GHz region by Fourier transform microwave spectroscopy. Rotational transition frequencies have been fitted to Watson’s S-reduced Hamiltonian to yield rotational, centrifugal distortion and nuclear quadrupole coupling constants for the complex. Rotational constants determined for the parent and three 15N-containing isotopologues allow the three-dimensional structure of the complex to be described. The two angles, θ and ϕ, which define the orientation of the Ar atom relative to the imidazole ring have been determined for the first time in addition to the distance between Ar and the center of mass of the imidazole sub-unit, R. Fitting of structural parameters to the experimentally-determined moments of inertia yields a structure where Ar is positioned above the ring plane at a distance of 3.519 Å from the center of mass of the imidazole sub-unit. In the experimentally determined, average geometry, the intermolecular axis (drawn through Ar and the center of mass of the imidazole sub-unit) is oriented at 6° from the normal to the ring plane. The experimental results allow for four alternative possibilities for ϕ with 62.0(39)° being that which is most consistent with expectations for this parameter based on previous work. The experimentally-determined nuclear quadrupole coupling constants imply that the electric field gradient at each of the nitrogen nuclei of imidazole does not significantly change on formation of the complex with Ar.

Infrared Spectra Prediction for Functional Group Region Utilizing a Machine Learning Approach with Structural Neighboring Mechanism.

Infrared (IR) spectroscopy is a pivotal technique in chemical research for elucidating molecular structures and dynamics through vibrational and rotational transitions. However, the intricate molecular fingerprints characterized by unique vibrational and rotational patterns present substantial analytical challenges. Here, we present a machine learning approach employing a structural neighboring mechanism tailored to enhance the prediction and interpretation of infrared spectra. Our model distinguishes itself by honing in on chemical information proximal to functional groups, thereby significantly bolstering the accuracy, robustness, and interpretability of spectral predictions. This method not only demystifies the correlations between infrared spectral features and molecular structures but also offers a scalable and efficient paradigm for dissecting complex molecular interactions.

Unveiling the Spectroscopy of Complex Organic Radicals by Exploiting Faraday Rotation at (Sub-)millimeter Wavelengths. Illustration with the Acetonyl Radical.

Radical species constitute the main reactants of numerous chemical reaction networks occurring in diverse environments. Rotationally resolved laboratory data, essential to undertake the detection of these highly reactive species, remain difficult to obtain using conventional high-resolution spectroscopy techniques. In the present work, we exploit a new experimental setup based on the Faraday rotation detection technique which allows us to study the gas phase spectra of relatively large radicals, such as dehydrogenated complex organic molecules (COMs). We recorded 2086 pure rotational transitions of the acetonyl radical (CH3COCH2) in the 150-450 GHz range, for which no rotational information was previously available. The radical exhibits relatively complex couplings of angular momenta, involving the overall rotation angular momentum, the spin of the unpaired electron, and two large amplitude motions. The data set has been fit using a semirigid Hamiltonian and shows the need for the development of specific theoretical models.

Transition State Stabilizing Effects of Oxygen and Sulfur Chalcogen Bond Interactions.

Non-covalent chalcogen bond (ChB) interactions have found utility in many fields, including catalysis, organic semiconductors, and crystal engineering. In this study, the transition stabilizing effects of ChB interactions of oxygen and sulfur were experimentally measured using a series of molecular rotors. The rotors were designed to form ChB interactions in their bond rotation transition states. This enabled the kinetic influences to be assessed by monitoring changes in the rotational barriers. Despite forming weaker ChB interactions, the smaller chalcogens were able to stabilize transition states and had measurable kinetic effects on the rotational barriers. Sulfur stabilized the bond rotation transition state by as much as -7.2 kcal/mol without electron-withdrawing groups. The key was to design a system where the sulfur -hole was aligned with the lone pairs of the chalcogen bond acceptor. Oxygen rotors also could form transition state stabilizing ChB interactions but required electron-withdrawing groups. For both oxygen and sulfur ChB interactions, a strong correlation was observed between transition state stabilizing abilities and electrostatic potential (ESP) of the chalcogen, providing a useful predictive parameter for the rational design of future ChB systems.

Advancing spectroscopic understanding of HOCS+: Laboratory investigations and astronomical implications

Sulphur-bearing species play crucial roles in interstellar chemistry, yet their precise characterisation remains challenging. Here, we present laboratory experiments aimed at extending the high-resolution spectroscopy of protonated carbonyl sulphide (HOCS+), a recently detected molecular ion in space. Using a frequency-modulated free-space absorption spectrometer, we detected rotational transitions of HOCS+ in an extended negative glow discharge with a mixture of H2 and OCS, extending the high-resolution rotational characterisation of the cation well into the millimetre wave region (200–370 GHz). Comparisons with prior measurements and quantum chemical calculations revealed an overall agreement in the spectroscopic parameters. With the new spectroscopic dataset in hand, we re-investigated the observations of HOCS+ towards G+0.693−0.027, which were initially based solely on Ka = 0 lines contaminated by HNC34S. This re-investigation enabled the detection of weak Ka ≠ 0 transitions, free from HNC34S contamination. Our high-resolution spectroscopic characterisation also provides valuable insights for future millimetre and submillimetre astronomical observations of these species in different interstellar environments. In particular, the new high-resolution catalogue will facilitate the search for this cation in cold dark clouds, where very narrow line widths are typically observed.

Theoretical investigation of interstellar 3-pyrroline: formation and, rotational and vibrational spectroscopy

ABSTRACT The recent detection of CN-functionalized aromatics partly addresses the long-standing mystery of the apparent absence of five- and six-membered rings in interstellar environments. Nitrogen (N)-heterocycles, which are crucial as the fundamental structures of nucleobases, have been a focus of these aromatic searches due to their biological significance. Although N-heterocycles have not been conclusively detected in astrophysical environments, their presence in chondrites and meteorites signifies their interstellar and circumstellar connection. Precise spectral data identify the unique signatures of molecules, confirming their presence in space. In this light, this work reports an extensive computational investigation on interstellar 3-pyrroline, a five-membered ring N-heterocycle. This includes an alternative formation route in cold interstellar environments and highly accurate rotational and vibrational spectroscopy. The results indicate that 3-pyrroline can form on dust grain surfaces from vinyl cyanide, as its formation from pyrrole through double hydrogenation may lead to the formation of pyrrole itself via an H2-abstraction process. 3-Pyrroline’s rotational transition at 52.3 GHz offers a potential tool for its detection in cold interstellar regions. Additionally, the strongest infrared (IR) features of 3-pyrroline at 16.09 and $\sim$3.50 $\mu$m are observable with JWST. The provided data are crucial for laboratory identification and future interstellar observations of 3-pyrroline at both radio and IR wavelengths.

Multiorder rotational Raman transitions in molecular alignment and orientation

Multiorder rotational Raman transitions in molecular alignment and orientation

Rotational dynamics of CNCN by p-H2 and o-H2 collision at interstellar temperatures.

The rotational dynamics of isocyanogen (CNCN) is studied for its collision with para (p-) and ortho (o-) hydrogen (H2) in the temperature range of 1-100 K. These temperatures correspond to the cold dense molecular clouds in the interstellar medium where molecular hydrogen is the primary collider. An abinitio 4D potential energy surface (PES) is constructed keeping the two molecules under rigid rotor approximation. The PES is generated using the CCSD(T)-F12b/AVTZ level of theory. The 4D PES is further fitted into a neural network (NN) model, which can augment the surface and account for missing data points within spectroscopic accuracy. This NN-fitted PES is then expanded over a bispherical harmonics function to get radial terms, which are expressed into analytic functions. Thereafter, the cross sections (σ) are computed for rotational transitions of CNCN (j → j') using the close-coupling and centrifugal sudden methods for both p-H2 (jc = 0) and o-H2 (jc = 1) collision till 194 cm-1. In addition, p-H2 (jc = 0, 2) cross sections are also computed using the centrifugal sudden approximation method. The collisional rates are achieved by taking the Boltzmann distribution of σ over the translational energy of H2 till 100K. Finally, the CNCN-H2 rates are compared to CNCN-He and NCCN-H2 collisional rates. Comparing even and odd transitions for the CNCN-H2 rates show a propensity toward higher rates for even transitions especially for o-H2 collisions considering low-order transitions.

Gas phase Elemental abundances in Molecular cloudS (GEMS)

Context. We explore the chemistry of the most abundant C-, O-, S-, and N-bearing species in molecular clouds, in the context of the IRAM 30 m Large Programme Gas phase Elemental abundances in Molecular Clouds (GEMS). Thus far, we have studied the impact of the variations in the temperature, density, cosmic-ray ionisation rate, and incident UV field in a set of abundant molecular species. In addition, the observed molecular abundances might be affected by turbulence which needs to be accounted for in order to have a more accurate description of the chemistry of interstellar filaments. Aims. In this work, we aim to assess the limitations introduced in the observational works when a uniform density is assumed along the line of sight for fitting the observations, developing a very simple numerical model of a turbulent box. We searched for any observational imprints that might provide useful information on the turbulent state of the cloud based on kinematical or chemical tracers. Methods. We performed a magnetohydrodynamical (MHD) simulation in order to reproduce the turbulent steady state of a turbulent box with properties typical of a molecular filament before collapse. We post-processed the results of the MHD simulation with a chemical code to predict molecular abundances, and then post-processed this cube with a radiative transfer code to create synthetic emission maps for a series of rotational transitions observed during the GEMS project. Results. From the kinematical point of view, we find that the relative alignment between the observer and the mean magnetic field direction affect the observed line profiles, obtaining larger line widths for the case when the line of sight is perpendicular to the magnetic field. These differences might be detectable even after convolution with the IRAM 30 m efficiency for a nearby molecular cloud. From the chemical point of view, we find that turbulence produces variations for the predicted abundances, but they are more or less critical depending on the chosen transition and the chemical age. When compared to real observations, the results from the turbulent simulation provides a better fit than when assuming a uniform gas distribution along the line of sight. Conclusions. In the view of our results, we conclude that taking into account turbulence when fitting observations might significantly improve the agreement with model predictions. This is especially important for sulfur bearing species which are very sensitive to the variations of density produced by turbulence at early times (0.1 Myr). The abundance of CO is also quite sensitive to turbulence when considering the evolution beyond a few 0.1 Myr.

MINDS: The DR Tau disk. II. Probing the hot and cold H_2O reservoirs in the JWST-MIRI spectrum

The Medium Resolution Spectrometer (MRS) of the Mid-InfraRed Instrument (MIRI) on the James Webb Space Telescope (JWST) gives insights into the chemical richness and complexity of the inner regions of planet-forming disks. Several disks that are compact in the millimetre dust emission have been found by Spitzer to be particularly bright in H_2O which is thought to be caused by the inward drift of icy pebbles. Here, we analyse the H_2O -rich spectrum of the compact disk DR Tau using high-quality JWST-MIRI observations. We infer the H_2O column densities (in cm$^ $) using methods presented in previous works, as well as introducing a new method to fully characterise the pure rotational spectrum. We aim to further characterise the abundances of H_2O in the inner regions of this disk and its abundance relative to CO . We also search for emission of other molecular species, such as CH_4 NH_3 CS H_2 SO_2 and larger hydrocarbons; commonly detected species, such as CO CO_2 HCN and C_2H_2 have been investigated in our previous paper. We first use 0D local thermodynamic equilibrium (LTE) slab models to investigate the excitation properties observed in different wavelength regions across the entire spectrum, probing both the ro-vibrational and rotational transitions. To further analyse the pure rotational spectrum (geq 10 $ mu $m), we use the spectrum of a large, structured disk (CI Tau) as a template to search for differences with our compact disk. Finally, we fit multiple components to characterise the radial (and vertical) temperature gradient(s) present in the spectrum of DR Tau. The 0D slab models indicate a radial gradient in the disk, as the excitation temperature (emitting radius) decreases (increases) with increasing wavelength, which is confirmed by the analysis involving the large disk template. To explain the derived emitting radii, we need a larger inclination for the inner disk ($i agreeing with our previous analysis on CO . From our multi-component fit, we find that at least three temperature components ($T_1 K, $T_2 K, and $T_3 K) are required to reproduce the observed rotational spectrum of H_2O arising from the inner $R_ em au. By comparing line ratios, we derived an upper limit on the column densities (in $) for the first two components of $ (N) within sim 1.2 au. We note that the models with a pure temperature gradient provide as robust results as the more complex models, which include spatial line shielding. No robust detection of the isotopologue H_2 ^ O can be made and upper limits are provided for other molecular species. Our analysis confirms the presence of a pure radial temperature gradient present in the inner disk of DR Tau, which can be described by at least three components. This gradient scales roughly as $ R_ em $ in the emitting layers, in the inner 2 au. As the observed H_2O is mainly optically thick, a lower limit on the abundance ratio of H_2O CO sim 0.17 is derived, suggesting a potential depletion of H_2O . Similarly to previous work, we detect a cold H_2O component ($T K) originating from near the snowline, now with a multi-component analysis. Yet, we cannot conclude whether an enhancement of the H_2O reservoir is observed following radial drift. A consistent analysis of a larger sample is necessary to study the importance of drift in enhancing the H_2O abundances.

Probing rotaxane dynamics with 19F NMR/MRI: Unveiling the roles of mechanical bond and steric hindrance

BackgroundDeciphering the molecular dynamics (MD) of rotaxanes is crucial for designing and refining their applications in molecular devices. This study employed fluorine-19 nuclear magnetic resonance (19F NMR) and magnetic resonance imaging (MRI) to unveil the interplay between mechanical bonds and steric hindrance in a series of fluorinated rotaxanes. Results1H/19F NMR revealed stable “Z”-shaped wheel conformations minimizing steric clashes and favoring π-π interactions with the axle. Utilizing fluorines and axle protons as reporters, 1H/19F relaxation rates and solid-state 19F NMR studies demonstrated that mechanical bond primarily governs wheel motion, while steric hindrance dictates axle movement. Intriguingly, mechanical bond mainly affects local axle groups, leaving distant ones minimally impacted. MD simulations corroborated these findings. Temperature-dependent 19F NMR indicated that energy input enhances rotational motion and wheel conformational transitions. Furthermore, the drastic increase in 19F relaxation rates upon mechanical bond formation and steric hindrance enables sensitive and selective 19F MRI visualization of MD changes. SignificanceThis study, by elucidating the roles of internal and external factors on rotaxane molecular dynamics using 19F NMR/MRI, offers valuable insights that can advance the field of rotaxane-based molecular devices.

Microwave Spectroscopy of Chiral Astrochemical Candidate Vinyloxirane: The Missing Gauche Conformer.

The recent detection of a chiral molecule, propylene oxide, in the interstellar medium provides impetus for investigation of related analogues as candidates for discovery of a second chiral species. Vinyloxirane (VO) shares many of the characteristics of propylene oxide that favored its remote detection such as modest size, appreciable dipole moment and modest adsorption to water ice. The microwave spectrum of vinyloxirane at room temperature has been studied in the 18 - 26 GHz region. Rotational transitions of the previously undetected gauche-1 conformer have been assigned and fitted. The quantum number range of anti conformer transitions has been greatly expanded, providing improved molecular constants. Vibrational satellite transitions were assigned and fitted for the lowest frequency ν27 torsion mode, for 2ν27, and for the ν26 C=CC bend of anti VO, along with ν27 satellites of gauche-1. The rovibrational analyses were assisted by anharmonic vibrational calculations at B3LYP-D3/aug-cc-PVTZ, B2PLYPD3/cc-pVTZ, and DSDPBEP86/cc-pVTZ levels. Experimental peak intensities provide a population ratio Ngauche-1/Nanti of 0.36 ± 0.06, corresponding to a Gibbs free energy difference of 2.5 ± 0.4 kJ mol-1 in favor of the anti conformer, in agreement with the density functional theory results. In the gauche-1 conformer, the torsional angle between vinyl group and oxirane ring, τC=CCM, is optimized at -35° to favor an intramolecular CvinylH11...O interaction. The gauche-2 conformer with τC=CCM of + 74° suffers from CvinylH11...HCcyclopropyl repulsion so that it is calculated to be 8-9 kJ mol-1 higher than gauche-1. Reinterpretation of earlier Raman spectra suggests that the gauche-2 conformer had not been observed as reported.

The Heavy Atom Structure, "cis effect" on Methyl Internal Rotation, and 14N Nuclear Quadrupole Coupling of 1-Cyanopropene from Quantum Chemical and Microwave Spectroscopic Analysis.

The microwave spectrum of 1-cyanopropene (crotonitrile) was remeasured using two pulsed molecular jet Fourier transform microwave spectrometers operating from 2.0 to 40.0 GHz. The molecule exists in two isomer forms, E and Z, with respect to the orientation between the methyl and the cyano groups. The spectrum of the Z isomer is more intense. Due to internal rotation of the methyl group, doublets containing A and E torsional species were found for all rotational transitions. Hyperfine splittings arising from the 14N nuclear quadrupole coupling were resolved. The heavy atom structure of the Z isomer was determined by observation of 13C and 15N isotopologue spectra in natural abundances. The experimental results were supported by quantum chemistry. The complex spectral patterns were analyzed and fitted globally, and the barriers to methyl internal rotation are determined to be 478.325(28) cm-1 and 674.632(76) cm-1 for the Z and E isomers, respectively. The non-bonded intramolecular electrostatic attraction between the methyl group and the 1-cyano substituent overcomes steric hindrance, leading to higher stability of the Z isomer. The consequence is a slight opening of 3.2° of the C(1)-C(2)-C(3) angle and a radical decrease of the methyl torsional barrier in the Z isomer due to steric repulsion.

Semiclassical initial value representation of light-induced vibrational transitions: Comparative study of two propagation schemes

We present a comparative study of two propagation schemes in the semiclassical initial value representation of light-induced vibrational transitions. These schemes are intended to approximate the product of Møller operators involved in the expression of S-matrix elements. As in the case of rotational transitions (L. Bonnet, 2020), one of these schemes proves generally more effective than the other.

Investigation of the rotational spectrum of CH$_3$17OH and its tentative detection toward Sagittarius B2(N)

Methanol is an abundant and widespread molecule in the interstellar medium. The column density of its 18O isotopolog, CH$_3$18OH, is in some star-forming regions so high that the search for CH$_3$17OH is promising. But only very few transition frequencies of CH$_3$17OH with a microwave accuracy have been published prior to our investigation. We want to extend the very limited rotational line list of CH$_3$17OH to be able to search for this isotopolog in the interstellar medium. We recorded the rotational spectrum of CH$_3$17OH between 38 and 1095 GHz employing a methanol sample enriched in 17O to 20<!PCT!>. A torsion-rotation Hamiltonian model based on the rho-axis method was employed to fit the data, as in our previous studies. We searched for rotational transitions of CH$_3$17OH in the imaging spectral line survey ReMoCA obtained with the Atacama Large Millimeter/submillimeter Array (ALMA) toward the high-mass star-forming region Sgr B2(N). The observed spectra were modeled under the assumption of local thermodynamic equilibrium (LTE). The assignments cover $0 J 45$, $K_a 16$, and mainly the $ t = 0$ and 1 torsional states. The Hamiltonian model describes our data well. The model was applied to derive a line list for radio-astronomical observations. We report a tentative detection of CH$_3$17OH along with secure detections of the more abundant isotopologs of methanol toward Sgr B2(N2b). The derived column densities yield isotopic ratios 12C/13C = 25, 16O/18O = 240, and 18O/17O = 3.3, which are consistent with values found earlier for other molecules in Sgr B2. The agreement between the 18O/17O isotopic ratio that we obtained for methanol and the 18O/17O ratios reported in the past for other molecules in Sgr B2(N) strongly supports our tentative interstellar identification of CH$_3$17OH. The accuracy of the derived line list is sufficient for further radio astronomical searches for this methanol isotopolog toward other star-forming regions.

Discovery of the interstellar cyanoacetylene radical cation HC3N+

We report the first identification in space of HC3N+, the simplest member of the family of cyanopolyyne cations. Three rotational transitions with half-integer quantum numbers from J = 7/2 to 11/2 have been observed with the Yebes 40 m radio telescope and assigned to HC3N+, which has an inverted 2Π ground electronic state. The three rotational transitions exhibit several hyperfine components due to the magnetic and nuclear quadrupole coupling effects of the H and N nuclei. We confidently assign the characteristic rotational spectrum pattern to HC3N+ based on the good agreement between the astronomical and theoretical spectroscopic parameters. We derived a column density of (6.0 ± 0.6)×1010 cm−2 and a rotational temperature of 4.5 ± 1 K. The abundance ratio between HC3N and HC3N+ is 3200 ± 320. As found for the larger members of the family of cyanopolyyne cations (HC5N+ and HC7N+), HC3N+ is mainly formed through the reactions of H2 and the cation C3N+ and by the reactions of H+ with HC3N. In the same manner than other cyanopolyyne cations, HC3N+ is mostly destroyed through a reaction with H2 and a dissociative recombination with electrons.