Isabelle Kleiner

Isabelle Kleiner
Université Paris-Est Créteil Val de Marne - Université Paris 12 | UPEC

About

218
Publications
10,804
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
9,858
Citations

Publications

Publications (218)
Article
Full-text available
The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major componen...
Article
Full-text available
Context. S-methyl thioformate CH 3 SC(O)H is a monosulfur derivative of methyl formate, a relatively abundant component of the interstellar medium (ISM). S-methyl thioformate being, thermodynamically, the most stable isomer, it can be reasonably proposed for detection in the ISM. Aims. This work aims to experimentally study and theoretically analyz...
Article
Full-text available
We emphasize that the completeness of the partition function, that is, the use of a converged partition function at the typical temperature range of the survey, is very important to decrease the uncertainty on this quantity and thus to derive reliable interstellar molecular densities. In that context, we show how the use of different approximations...
Article
Modern structural studies of biologically relevant molecules require an exhaustive interplay between experiment and theory. In this work, we present two examples where a poor choice of the theoretical method led to a misinterpretation of experimental results. We do that by performing a rotational spectroscopy study on two large and flexible biomole...
Article
The rotational spectra of two conformers of pentan-2-one (also known as methyl propyl ketone) were recorded in the frequency range from 2 to 40 GHz using two molecular jet Fourier transform microwave spectrometers. Fine splittings due to the internal rotations of the acetyl methyl group CH3CO– and the butyryl methyl group –COCH2CH2CH3 were resolved...
Article
In a previous work, Cabezas et al., 2017 [21], we reported the rotational study of the doubly substituted methyl-ethyl Criegee intermediate, C2H5C(CH3)OO, by using Fourier transform microwave spectroscopy. Four different conformers were found showing A/E splittings due to the internal rotation of methyl tops. However for one of the conformers, syn2...
Article
The rotational spectrum of para-tolualdehyde (CH3-C6H4-CHO) has been measured using three different microwave spectrometers, with the goal of quantifying the influence of the aldehyde group at the top of the benzene ring on the internal rotation barrier seen by the methyl group at the bottom of the ring. This barrier consists of a six-fold componen...
Article
The rovibrational spectrum of the v14 CH3-bending mode of dimethyl sulfide CH3SCH3 was recorded in the 945–1005 cm⁻¹ spectral region combining data from a tunable infrared quantum cascade laser spectrometer coupled to a pulsed slit jet and from a high resolution Fourier transform spectrometer coupled to a room temperature gas absorption cell. The c...
Article
Full-text available
The monitoring of gas phase mononitrotoluenes is crucial for defence, civil security and environmental interests since they are used as taggant for TNT detection and in the manufacturing of industrial compounds such as dyestuffs. In this study, we have succeeded to measure and analyse at high resolution a room temperature rotationally resolved mill...
Article
The Fourier transform microwave spectrum of p-methyl anisole, CH3C6H4OCH3, was measured in the frequency range from 2 to 26.5GHz under molecular jet conditions. The conformational analysis yielded only one stable conformer, in which all heavy atoms are co-planar, and which was identified after analyzing the spectrum by comparison with the results f...
Article
We report the first detection and high angular resolution (1.8" $\times$ 1.1") imaging of acetic acid (CH$_3$COOH) and gGg$^{\prime}$--ethylene glycol (gGg$^{\prime}$(CH$_2$OH)$_2$) towards the Orion Kleinmann--Low nebula. The observations were carried out at $\sim$1.3mm with ALMA during the Cycle~2. A notable result is that the spatial distributio...
Article
Full-text available
This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters re...
Article
The broadband rotational spectrum of methyl butyrate from 8-18 GHz, recorded using a chirp-pulsed Fourier transform microwave (FTMW) spectrometer, was combined with high resolution FTMW measurements over the 2-26.5 GHz region to provide a comprehensive account of its microwave spectrum under jet-cooled conditions. Two low-energy conformers, one wit...
Article
The rotational spectrum of 3-pentyn-1-ol, CH3−C≡C−CH2CH2OH, was measured using a molecular beam Fourier transform microwave spectrometer operating in the frequency range from 2 to 26.5 GHz. A two-dimensional potential energy surface was calculated at the MP2/6-311++G(d,p) level of theory for a conformational analysis, yielding five conformers. The...
Article
The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40 GHz supplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C1 symmetry. Torsional splittings occurred for each rotational transition due to t...
Conference Paper
Full-text available
This research is supported by the FIS2014-53448-C2-2-P project (MINECO, Spain), the French PCMI (Programme National de Physique Chimie du Milieu Interstellaire), and the National Natural Science Foundation of China (Grant No. 11174098).
Article
The rotational spectrum of N-tert-butylacetamide, CH3(C=O)(NH)C(CH3)3, was measured in the frequency range from 2 to 26.5 GHz using a molecular beam Fourier transform microwave spectrometer. Only one conformer with trans configuration and Cs symmetry was observed. Torsional splittings up to 4.3 GHz occurred in the spectrum due to the internal rotat...
Article
The Fourier transform microwave spectra of the E and the Z isomer of butadienyl acetate were measured in the frequency range from 2 to 26.5 GHz under molecular jet conditions. The most stable conformer of each isomer, in which all heavy atoms are located in a symmetry plane, was identified after analyzing the spectrum by comparison with the results...
Article
Context. Dimethyl sulfide, CH3SCH3 (DMS), is a nonrigid, sulfur-containing molecule whose astronomical detection is considered to be possible in the interstellar medium. Very accurate spectroscopic constants were obtained by a laboratory analysis of rotational microwave and millimeter wave spectra, as well as rotation-torsional far-infrared (FIR) s...
Article
tert-Butyl acetate was investigated using a combination of quantum chemical calculations and molecular beam Fourier transform microwave spectroscopy. The microwave spectrum was recorded in the frequency range from 8.00 to 15.75 GHz. Due to its rather rigid frame, the molecule possesses only two conformers: one of Cs symmetry and one of C1 symmetry...
Article
Methacrolein is a major oxidation product of isoprene emitted in the troposphere. New spectroscopy information is provided with the aim to allow unambiguous identification of this complex molecule, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeterwave spectroscopy experiments coupled to quantum ch...
Article
A new hybrid-model fitting program for methylamine-like molecules has been developed, based on an effective Hamiltonian in which the ammonia-like inversion motion is treated using a tunneling formalism, while the internal-rotation motion is treated using an explicit kinetic energy operator and potential energy function. The Hamiltonian in the compu...
Article
Full-text available
New centimeter-wave (7–80 GHz) and submillimeter-wave (580–661 GHz) spectra of a deuterated species of methyl formate (DCOOCH 3) have been measured. Transitions with a maximum value of J = 64 and K = 36 have been assigned and fitted together with previous measurements. The internal rotation of this compound was treated using the so-called rho axis...
Article
Allyl acetone was investigated using a combination of quantum chemical calculations and molecular beam Fourier transform microwave spectroscopy. The microwave spectrum was recorded in the frequency range from 10.0 to 14.0 GHz. The most abundant conformer in the supersonic jet possesses a C1 symmetry and appears as a pair of enantiomers. The observe...
Article
Context. The recent discovery of methyl acetate in Orion KL makes vinyl acetate, CH3C=OOCH=CH2, a potential molecule in the interstellar medium. We obtained very accurate spectroscopic constants in a comprehensive laboratory analysis of its rotational spectra which can be used to predict those transition frequencies towards interstellar sources. Ai...
Article
Full-text available
Context. Laboratory spectral recordings and an accurate molecular spectral analysis of any potential interstellar molecule are essential for generating a complete spectroscopic line list. This permits predicting the frequencies and intensities of any transition so that subsequently, it can be identified in the interstellar medium. Aims. Our analysi...
Article
Full-text available
Spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627 GHz region. In the infrared (IR), a spectrum was rec...
Article
2015yCat..22150025F - VizieR On-line Data Catalog: J/ApJS/215/25. Originally published in: 2014ApJS..215...25F
Article
Full-text available
We have surveyed a sample of massive star-forming regions located over a range of distances from the Galactic centre for methyl formate, HCOOCH$_{3}$, and its isotopologues H$^{13}$COOCH$_{3}$ and HCOO$^{13}$CH$_{3}$. The observations were carried out with the APEX telescope in the frequency range 283.4--287.4~GHz. Based on the APEX observations, w...
Article
Full-text available
Context. An astronomical survey of interstellar molecular clouds needs a previous analysis of the spectra in the microwave and sub-mm energy range of organic molecules to be able to identify them. We obtained very accurate spectroscopic constants in a comprehensive laboratory analysis of rotational spectra. These constants can be used to predict th...
Article
Accurate knowledge of spectroscopic line parameters of PH3 is important for remote sensing of the outer planets, especially Jupiter and Saturn. In a recent study, line positions and intensities for the Pentad bands of PH3 have been reported from analysis of high-resolution, high signal-to noise room-temperature spectra recorded with two Fourier tra...
Article
Determination of elemental isotopic ratios is valuable for understanding the chemical evolution of interstellar material. Until now the 12C/13C ratio has predominantly been measured in simple species such as CO, CN and H2CO and, becomes larger with increasing distance from the Galactic Center. We have investigated the carbon isotopic ratio for meth...
Article
The rotational spectra of ethyl methyl ketone, CH3CH2COCH3, were measured in the microwave region from 2 to 40 GHz using two molecular beam Fourier transform microwave spectrometers. Splittings due to internal rotations of both, the acetyl methyl group -COCH3 and the ethyl methyl group CH3CH2CO-, could be completely resolved. All measured transitio...
Article
New and previous spectroscopic data were recorded for the two-top molecule methyl acetate using five spectrometers in four different labs: a room temperature chirped-pulse Fourier transform microwave (FTMW) spectrometer in the frequency range from 8.7 to 26.5 GHz, two molecular beam FTMW spectrometers (2-40 GHz), a free jet absorption Stark-modulat...
Article
In order to improve the spectroscopic database for remote sensing of the giant planets, line positions and intensities are determined for the five bands (2ν2, ν2 + ν4, 2ν4, ν1 and ν3) that comprise the Pentad of PH3 between 1950 and 2450 cm−1. Knowledge of PH3 spectral line parameters in this region is important for the exploration of dynamics and...
Article
The microwave spectrum of n-hexyl acetate was recorded in the range of 10─13.5 GHz using the Aachen MB-FTMW spectrometer. The rotational constants of the most abundant conformer were determined to be A = 3.3591100(32) GHz, B = 0.39596553(53) GHz, and C = 0.36999804(31) GHz. Quantum chemical calculations for specific conformers were carried out at t...
Article
Cooperativity between weak hydrogen bonds can be revealed in molecular clusters isolated in the gas phase. Here we examine the structure, internal dynamics, and origin of the weak intermolecular forces between sevoflurane and a benzene molecule, using multi-isotopic broadband rotational spectra. This heterodimer is held together by a primary CH⋅⋅⋅...
Article
Full-text available
The data incorporated in the HITRAN database for 14NH3 are analyzed using a comprehensive and consistent set of quantum numbers, empirical lower energy levels and the BYTe variationally calculated line list as reference points. Labelings are checked to ensure that they obey both the usual selection rules and the HITRAN labeling formalisms; the prob...
Article
The microwave spectra of the 3,4- (syn and anti), 2,5- (syn), and 3,5-dimethylbenzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the high resolution COBRA-FTMW spectrometer in Hannover. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations of the c...
Article
The Fourier transform microwave spectrum of n-pentyl acetate (CH3-COO-C5H11) was recorded under molecular beam conditions. The rotational constants and the centrifugal distortion constants of the most abundant and of one less abundant conformer were determined after analyzing the spectrum through comparison with theoretical calculations. The main c...
Conference Paper
Full-text available
The detection of nineteen new rotational transitions of the parent molecule of methylformate (HCOOCH$_{3}$) in the second lowest excited torsional mode ($\nu_{t} =2$) was recently reported in Orion-KL nderline{\textbf{64}}, 89, 2012.}, as well as the detection of eighty new lines corresponding to the two $^{18}O$ isotopologs of methylformate in the...
Article
Full-text available
Torsion-rotation transitions in molecules exhibiting hindered internal rotation possess enhanced sensitivities to a variation of the proton-to-electron mass ratio. This enhancement occurs due to a cancellation of energies associated with the torsional and rotational degrees of freedom of the molecule. This effect occurs generally in every internal...
Article
Full-text available
We report on the discovery of methyl acetate, CH3COOCH3, through the detection of a large number of rotational lines from each one of the spin states of the molecule: AA species (A1 or A2), EA species (E1), AE species (E2), EE species (E3 or E4). We also report the detection, for the first time in space, of the $gauche$ conformer of ethyl formate,...
Article
The microwave spectrum of linalool, an acyclic monoterpene, was recorded for the first time in the range from 9 to 16 GHz. The only conformer observed under molecular beam conditions was assigned. Fitting the rotational spectrum with two different programs treating internal rotation yielded the rotational constants A = 1.64674020(46) GHz, B = 0.682...
Article
Full-text available
Recently, the extremely sensitive torsion-rotation transitions in methanol have been used to set a tight constraint on a possible variation of the proton-to-electron mass ratio over cosmological time scales. In order to improve this constraint, laboratory data of increased accuracy will be required. Here, we explore the possibility for performing h...
Article
We recorded the rotational spectrum of n-butyl acetate (CH3-COO-C4H9) using molecular beam Fourier transform microwave spectroscopy. The rotational constants and the centrifugal distortion constants of the most abundant and of the two less abundant conformers were determined. The main conformer with C1 symmetry has a strong spectrum. The other two...
Article
Full-text available
Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH(3)COOCH(3), CD(3)COOCH(3), and CH(3)COOCD(3)), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4...
Article
In the course of our studies on a number of aliphatic ester molecules and natural substances, the rotational spectrum of n-butyl acetate (C$H_{3}$-COO-$C_4H_9$) has been recorded for the first time in the 10-13.5 GHz frequency range, using the MB-FTMW spectrometer in Aachen, with an instrumental uncertainty of a few kHz for unblended lines. Three c...
Article
Recent improvements to the 2-8 GHz CP-FTMW spectrometer at University of Virginia have improved the structural and spectroscopic analysis of the sevoflurane-benzene cluster. Previously reported results, although robust, were limited to a fit of the a-type transitions of the normal species in the determination of the six-fold barrier to benzene inte...
Article
New spectroscopic data were recorded for the two-top molecule methyl acetate with a chirped-pulse Fourier transform microwave spectrometer at room temperature and a jet cooled sub-millimeterwave spectrometer. More than 650 new lines with {\it J} up to 35 and {\it K} up to 15 were assigned. In total, approximately 1500 lines were fitted with 34 para...
Article
The rotational spectrum of isoamyl acetate, H3C–COO–(CH2)2–CH(CH3)2, has been recorded and assigned using a molecular beam Fourier transform microwave (MB-FTMW) spectrometer in the frequency range of 3–26.5 GHz. One conformer has been observed. By comparing the spectroscopic data with the quantum chemical data, it was found that the conformer obser...
Article
The Fourier transform microwave spectrum of methyl neopentyl ketone, CH3C(O)CH2C(CH3)3 has been measured under molecular beam conditions and a conformer with an effective ground state Cs symmetry was assigned. According to quantum chemical calculations carried out at the B3LYP/6-311++G(d,p) and the MP2/6-311++G(d,p) level of theory no symmetry plan...
Article
Accurate knowledge of spectral line parameters in the 2000 to 2400 cm-1 region of PH3 is important for the CASSINI/VIMS exploration of dynamics and chemistry of Saturn and for the correct interpretation of future Jovian observations by JUNO and ESA’s newly-selected mission JUICE. Since the available intensity information for phosphine is inconsiste...
Article
We report on the rotational spectra of the most abundant conformer of methyl propionate, CH3CH2COOCH3, recorded with a Fourier transform microwave spectrometer under molecular beam conditions. We present accurate rotational constants and centrifugal distortion constants. For the propionyl CH3CH2CO– methyl group and the methoxy –OCH3 methyl group, b...
Article
The infrared spectrum of methyl nitrite CH3ONO has been recorded at a spectral resolution of 0.003 cm−1 using a Fourier-transform spectrometer Bruker IFS125HR. The ν8 band of the cis isomer has been reinvestigated in the 780–880 cm−1 spectral range to complete the study made by Goss et al. (2004) [3] and to fit the internal rotor splittings. The BE...
Article
The microwave spectra of the 3,4-, 2,5- and 3,5-Dimethyl-Benzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the COBRA-FTMW spectrometer in Hannover, with an instrumental uncertainty of 0.5 kHz for unblended lines. The experimental assignments and fits are supplemented by ab initio quantum ch...
Article
The microwave spectra of a number of organic aliphatic esters have been recorded for the first time in the 3-26.5 GHz frequency range, using the molecular beam Fourier-transform microwave (MB-FTMW) spectrometer in Aachen, with an instrumental uncertainty of a few kHz for unblended lines. The combined use of ab initio quantum chemical calculations a...
Article
Line positions, intensities and line shape parameters are reported for four bands of phosphine between 2150 and 2400 cm$^{-1}$ in order to improve the spectroscopic database for remote sensing of the giant planets. Knowledge of PH$_3$ in this spectral region is important for Cassini/VIMS exploration of dynamics and chemistry on Saturn, as well as f...
Article
Full-text available
Context. Astronomical survey of interstellar molecular clouds needs a previous analysis of the spectra in the microwave and sub-mm energy range to be able to identify them. We obtained very accurate spectroscopic constants in a comprehensive laboratory analysis of rotational spectra. These constants can be used to predict transition frequencies tha...