Conformational Composition of Cyclopentadienylphosphine Investigated by Microwave Spectroscopy and Quantum Chemical Calculations

Møllendal, Harald; Cole, George C.; Guillemin, Jean‐Claude

doi:10.1021/jp055759h

Cited by 50 publications

(84 citation statements)

References 38 publications

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“…The linewidth for a typical, well-resolved line was 10 kHz. The rotational spectrum was studied in the 8-80 GHz range using the Oslo Stark spectrometer described briefly in Møllendal et al (2005) and Møllendal et al (2006). The accuracy of the spectral measurements is about 0.1 MHz for isolated lines, but some lines are overlapped by much stronger ground state lines.…”

Section: Spectroscopic Detailsmentioning

confidence: 99%

Rotational spectrum of¹³C₂-methyl formate (HCOO¹³CH₃) and detection of the two¹³C-methyl formate in Orion

Carvajal¹,

Margulès

Tercero

et al. 2009

A&A

116

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Context. Laboratory measurements and analysis of the microwave and millimeter-wave spectra of potential interstellar molecules are a prerequisite for their subsequent identification by radioastronomical techniques. The spectral analysis provides spectroscopic parameters that are used in the assignment procedure of the laboratory spectra, and that also predict the frequencies of transitions not measured in the laboratory with a high degree of precision.Aims. An experimental laboratory study and its theoretical analysis is presented for 13 C 2 -methyl formate (HCOO 13 CH 3 ) allowing a search for this isotopologue in the Orion molecular cloud. The 13 C 1 -methyl formate (H 13 COOCH 3 ) molecule was also searched for in this interstellar cloud, using previously published spectroscopic data. Methods. The experimental spectra of 13 C 2 -methyl formate were recorded in the microwave and sub-mm energy ranges (4-20 GHz, 8-80 GHz, 150-700 GHz). The spectra were analyzed using the Rho-Axis Method (RAM), which takes the CH 3 internal rotation and the coupling between internal rotation and global rotation into account. Results. Twenty-seven spectroscopic constants of 13 C 2 -methyl formate have been obtained from a fit of 936 transitions of the ground torsional state with a standard (unitless) deviation of 1.08. A prediction of line positions and intensities is also produced. This prediction allowed us to identify 230 13 C 2 -methyl formate lines in the Orion interstellar molecular cloud. We refitted all previously published ground state transitions of the 13 C 1 -methyl formate molecule in order to provide a prediction of its ground state spectrum. 234 lines of 13 C 1 -methyl formate were detected in the Orion interstellar cloud using that prediction.

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Section: Spectroscopic Detailsmentioning

confidence: 99%

Rotational spectrum of¹³C₂-methyl formate (HCOO¹³CH₃) and detection of the two¹³C-methyl formate in Orion

Carvajal¹,

Margulès

Tercero

et al. 2009

A&A

116

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“…The Stark-modulated spectrometer of the University of Oslo that was used in this study has been described elsewhere (Møllendal et al 2005(Møllendal et al , 2006. This spectrometer has a resolution of 0.5 MHz and measures the frequency of isolated transition with an accuracy of 0.1 MHz.…”

Section: Methodsmentioning

confidence: 99%

Rotational spectrum of 4-methylcyanoallene (CH₃CH=C=CH-CN), a chiral molecule of potential astrochemical interest

Carles¹,

Møllendal²,

Trolez³

et al. 2014

A&A

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Context. A successful identification of an interstellar compound requires that its spectrum has first been assigned in the laboratory. New and sensitive radiotelescopes, such as ALMA, will make it possible to detect interstellar molecules in much smaller concentrations than before. Cyanoallene (CH 2 =C=CH-CN) has recently been observed in the dense molecular cloud TMC-1 by means of its rotational spectrum. Its methyl congener, 4-methylcyanoallene (CH 3 CH=C=CH-CN), may also be present in the interstellar medium (ISM). This chiral compound exists in two forms, which are mirror images. Chirality is an essential feature of life. So far, no chiral compounds have been detected in the ISM. Aims. The synthesis and assignment of the rotational spectrum of CH 3 CH=C=CH-CN, will facilitate the potential detection of this compound in the ISM. Methods. The spectrum of 4-methylcyanoallene has been recorded between 13 and 116 GHz using the microwave spectrometer at the University of Oslo. The spectroscopic study has been augmented with high-level quantum chemical calculations at the B3LYP/ccpVTZ and CCSD/cc-pVTZ levels of theory. Results. The rotational spectra of CH 3 CH=C=CH-CN in the ground vibrational state and in the first vibrationally excited state are reported for the first time and accurate spectroscopic constants have been obtained from a large number of transitions.

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“…1 H and 13 C NMR data of 2-pentynamide and ethyl cyanoacetylene are as follows: 2-pentynamide: 1 H NMR (CDCl 3 , 400 MHz, 25 • C) δ 1.16 (t, 3H, 3 J HH = 7.5 Hz, CH 3 ) ; 2.28 (q, 2 H, 3 J HH = 7.5 Hz, CH 2 ) ; 5.9 and 6.4 (s, brd, 2H, NH 2 ). 13 The microwave spectrometer of the Oslo University used for this study has been described elsewhere (Møllendal et al 2005(Møllendal et al , 2006. This spectrometer has a resolution of 0.5 MHz and measures the frequency of isolated transitions with an accuracy of 0.1 MHz.…”

Section: Methodsmentioning

confidence: 99%

Rotational spectrum of ethyl cyanoacetylene (C₂H₅C≡C–C≡N), a compound of potential astrochemical interest

Carles¹,

Møllendal²,

Guillemin³

2013

A&A

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Context. New radiotelescopes, such as the very sensitive ALMA, will enable the detection of interstellar molecules in much lower concentrations than previously possible. A successful identification of an interstellar molecule requires that laboratory microwave and millimeter-wave spectra are investigated. Several cyanopolyynes and alkynylcarbonitriles have already been detected in the interstellar medium (ISM). Cyanoacetylene (HC≡C-C≡N) is abundant in the ISM and its methyl derivative, 2-butynenitrile (CH 3 C≡C-C≡N), is also present. The next derivative, ethyl cyanoacetylene, (2-pentynenitrile C 2 H 5 C≡C-C≡N) may also be present in interstellar space. Aims. We report the rotational spectrum of the ethyl cyanoacetylene (C 2 H 5 C≡C-C≡N). This is hoped to facilitate identifying gaseous ethyl cyanoacetylene in the ISM. Methods. We studied the rotational spectrum of C 2 H 5 C≡C-C≡N between 13 and 116 GHz with the microwave spectrometer of the University of Oslo. The spectroscopic study was augmented by high-level quantum-chemical calculations at B3LYP/cc-pVTZ and CCSD/cc-pVTZ levels of theory.Results. We present for the first time the rotational spectrum of the ethyl cyanoacetylene (C 2 H 5 C≡C-C≡N). We assigned 342 transitions of the vibrational ground state, accurate values were obtained for rotational and centrifugal distortion constants, and the dipole moment was determined as well.

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Conformational Composition of Cyclopentadienylphosphine Investigated by Microwave Spectroscopy and Quantum Chemical Calculations

Cited by 50 publications

References 38 publications

Rotational spectrum of¹³C₂-methyl formate (HCOO¹³CH₃) and detection of the two¹³C-methyl formate in Orion

Rotational spectrum of¹³C₂-methyl formate (HCOO¹³CH₃) and detection of the two¹³C-methyl formate in Orion

Rotational spectrum of 4-methylcyanoallene (CH₃CH=C=CH-CN), a chiral molecule of potential astrochemical interest

Rotational spectrum of ethyl cyanoacetylene (C₂H₅C≡C–C≡N), a compound of potential astrochemical interest

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Conformational Composition of Cyclopentadienylphosphine Investigated by Microwave Spectroscopy and Quantum Chemical Calculations

Cited by 50 publications

References 38 publications

Rotational spectrum of13C2-methyl formate (HCOO13CH3) and detection of the two13C-methyl formate in Orion

Rotational spectrum of13C2-methyl formate (HCOO13CH3) and detection of the two13C-methyl formate in Orion

Rotational spectrum of 4-methylcyanoallene (CH3CH=C=CH-CN), a chiral molecule of potential astrochemical interest

Rotational spectrum of ethyl cyanoacetylene (C2H5C≡C–C≡N), a compound of potential astrochemical interest

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Rotational spectrum of¹³C₂-methyl formate (HCOO¹³CH₃) and detection of the two¹³C-methyl formate in Orion

Rotational spectrum of¹³C₂-methyl formate (HCOO¹³CH₃) and detection of the two¹³C-methyl formate in Orion

Rotational spectrum of 4-methylcyanoallene (CH₃CH=C=CH-CN), a chiral molecule of potential astrochemical interest

Rotational spectrum of ethyl cyanoacetylene (C₂H₅C≡C–C≡N), a compound of potential astrochemical interest