Characterisation of a pre-reactive intermediate in gas-phase mixtures of fluorine and ammonia: the rotational spectrum of the H3N…F2 complex

1995 ◽  
Vol 245 (6) ◽  
pp. 598-604 ◽  
Author(s):  
H.I. Bloemink ◽  
K. Hinds ◽  
J.H. Holloway ◽  
A.C. Legon
Keyword(s):  
Gas Phase ◽  
Rotational Spectrum ◽  
Reactive Intermediate

Spectroscopic investigations of hydrogen bonding interactions in the gas phase. II. The determination of the geometry and potential constants of the hydrogen-bonded heterodimer CH 3 CN • • • HF from its microwave rotational spectrum

1980 ◽  
Vol 370 (1741) ◽  
pp. 239-255 ◽  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Spectroscopic Constants ◽  
Rotational Spectrum ◽  
Hydrogen Bonding Interactions ◽  
Isotopic Species ◽  
Microwave Rotational Spectrum ◽  
Vibration Rotation ◽  
Hydrogen Bonded

The microwave rotational spectrum of the hydrogen-bonded heterodimer CH 3 CN • • • HF has been identified and shown to be characteristic of a symmetric top. A detailed analysis of several rotational transitions for a variety of isotopic species gives the spectroscopic constants summarized in the following table: Rotational constants/MHz, vibration-rotation constants/MHz and vibrational separations/cm -1 of CH 3 CN • • • HF

Spectroscopic investigations of hydrogen bonding interactions in the gas phase. VIII. Microwave rotational spectrum of the heterodimer H—C≡C—C≡N ∙ ∙ ∙ HF

1984 ◽  
Vol 394 (1807) ◽  
pp. 387-403 ◽  
Keyword(s):  
Gas Phase ◽  
Continuous Wave ◽  
Spectroscopic Constants ◽  
State Transitions ◽  
Rotational Spectrum ◽  
Microwave Spectra ◽  
Hydrogen Bonding Interactions ◽  
Microwave Rotational Spectrum ◽  
Microwave Techniques ◽  
Pulsed Nozzle

The hydrogen bonded dimer formed between cyanoacetylene and hydrogen fluoride has been identified through its infrared and microwave spectra. Two microwave techniques, continuous wave and pulsed-nozzle Fourier-transform spectroscopy, have been combined to identify unambiguously the vibrational ground state transitions and to assign vibrational satellites. In making the assignments, much use has been made of computer simu­lation of spectra, which is described in an Appendix. Analysis of the microwave spectra led to the following spectroscopic constants and molecular parameters. HC 3 N ∙ ∙ ∙HF HC 3 N∙ ∙ ∙DF B 0 /MHz 1220.68431 (9) 1204.9051 (2) D J /kHz 0.306 (2) 0.296 (3) α β /MHz ─7.20 (2) — γ β /MHz 0.094 (3) — γ 11 /MHz ─0.030 (2) — α σ /MHz ─13.7 (2) — q β /MHz 3.12 (2) — r 0 (N ∙ ∙ ∙ F)/nm 0.2788 0.2785 X /MHz ─ 3.876 ─ 3.854 v β /cm -1 30 — v σ /cm -1 139 — k σ /(N m -1 ) 16.3 — k s /(N m -1 ) 770 — Finally, the variation of ∆ v̄ as a function of r 0 (N ∙ ∙ ∙ F) has been examined for a series of dimers RCN ∙ ∙ ∙ HF.

Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IX. Vibrational satellites in the rotational spectrum of the hydrogen-bonded homodimer HCN • • • HCN

1985 ◽  
Vol 399 (1817) ◽  
pp. 377-390 ◽  
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Hydrogen Cyanide ◽  
Spectroscopic Constants ◽  
Rotational Spectrum ◽  
Optimum Conditions ◽  
Frequency Range ◽  
Hydrogen Bonding Interactions ◽  
Microwave Spectrometer ◽  
Simulation Of Spectra

The rotational spectrum of the hydrogen cyanide dimer has been observed in the frequency range 26-40 GHz by using a Stark-modulated microwave spectrometer. Although the spectrum is very weak, even under optimum conditions, it has been possible to assign vibrational satellites in the v β progression based on the ground state and in the v β progression based on v σ ═ 1 with the aid of the computer simulation of spectra and the ground-state spectroscopic constants. The spectroscopic constants now available for the hydrogen cyanide dimerare summarized as follows: (HC 14 N) 2 (DC 14 N) 2 (HC 15 N) 2 v β ═ 1 ← 0/cm -1 35±5 30±5 35±5 v σ ═ 1 ← 0/cm -1 101 ─ ─ B o /MHz 1745.80973(50) 1661.18(26) 1684.28825(25) D J /kHz 2.133(30) (1.873) 1.900(30) r c. m ./nm 44.496 ─ 44.499 K σ /(Nm -1 ) 8.14 ─ 8.51 α β /MHz ─20.07 (2) ─17.73 (27) ─18.74 (9) γ β /MHz 0.266 (4) 0.242 (36) 0.250 (17) q β /MHz 5.33 (4) 5.44 (13) 5.15 (10) α σ /MHz (31.44) ─ ─

Rotational spectrum of the gas-phase dimer OC⋯BrCl

1994 ◽  
Vol 90 (10) ◽  
pp. 1365-1371 ◽  
Author(s):  
Susana Blanco ◽  
A. C. Legon ◽  
Joanna C. Thorn
Keyword(s):  
Gas Phase ◽  
Rotational Spectrum

scholarly journals Laser-Induced-Fluorescence Spectrum of the CNN Molecule

1988 ◽  
Vol 9 (4-6) ◽  
pp. 359-368 ◽  
Author(s):  
M. C. Curtis ◽  
A. P. Levick ◽  
P. J. Sarre
Keyword(s):  
Low Temperature ◽  
Gas Phase ◽  
Fluorescence Spectra ◽  
Laser Excitation ◽  
Band System ◽  
Laser Induced Fluorescence ◽  
Rotational Spectrum ◽  
Spin Orbit ◽  
Electronic Band ◽  
Temperature Matrix

We have recorded a laser excitation spectrum of the A3Π–X3Σ− electronic band system of the CNN radical in the gas phase, at a resolution of ca. 0.8 cm−1. The rotational branch structure of the vibrational band near 419 nm has been simulated and molecular parameters are obtained. The results are compared with data from laser-induced-fluorescence spectra of CNN trapped in a low-temperature matrix. A revised value for the spin-orbit parameter in the A3Π state is obtained and comparison is made with the values for related molecules. The possible detection of CNN in astrophysical sources is considered and the general features of its rotational spectrum in the ground electronic state are described.

How flexible is the disulfide linker? A combined rotational–computational investigation of diallyl disulfide

2019 ◽  
Vol 21 (36) ◽  
pp. 19732-19736 ◽  
Author(s):  
Jean Demaison ◽  
Natalja Vogt ◽  
Rizalina Tama Saragi ◽  
Marcos Juanes ◽  
Heinz Dieter Rudolph ◽  
...  
Keyword(s):  
Gas Phase ◽  
Diallyl Disulfide ◽  
Rotational Spectrum ◽  
Computational Investigation

The symmetrically substituted diallyl disulfide adopts an asymmetric conformation in the gas phase, as observed in the rotational spectrum.

LOCAL ANESTHETICS IN THE GAS-PHASE: THE ROTATIONAL SPECTRUM OF BUTAMBEN AND ISOBUTAMBEN

2016 ◽  
Author(s):  
Montserrat Vallejo-López ◽  
Emilio Cocinero ◽  
Alberto Lesarri ◽  
Jens-Uwe Grabow ◽  
Walther Caminati ◽  
...  
Keyword(s):  
Gas Phase ◽  
Local Anesthetics ◽  
Rotational Spectrum

Erratum

1986 ◽  
Vol 404 (1826) ◽  
pp. 147-147 ◽  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Ground State ◽  
Hyperfine Coupling ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Spectroscopic Investigations ◽  
Hydrogen Bonding Interactions ◽  
Hydrogen Bonded

Proc. R. Soc. Lond. A 401, 327-347 (1985) Spectroscopic investigations of hydrogen bonding interactions in the gas phase. X. Properties of the hydrogen-bonded heterodimer HCN⋯HF determined from hyperfine coupling and centrifugal distortion effects in its ground-state rotational spectrum By A. C. Legon, D. J. Millen and L. C. Willoughby On p. 327, at the end of the abstract, for 0.14 Å read 0.014 Å. On p. 343, line 7, for 0.025 Å read 0.014 Å. On p. 344, line 27, for 25.4° read 21.7°; line 33, for 6.6° read 2.9°. On p. 347, line 12, for 0.025 Å read 0.014 Å.

Der Zeemann-Effekt im Rotationsspektrum von 2-Fluoropyridin

1971 ◽  
Vol 26 (10) ◽  
pp. 1644-1657 ◽  
Author(s):  
D. Sutter
Keyword(s):  
Magnetic Susceptibility ◽  
Liquid Phase ◽  
Gas Phase ◽  
Crystalline Phase ◽  
Zeeman Effect ◽  
Short Description ◽  
Rotational Spectrum ◽  
Magnetic Susceptibility Anisotropy ◽  
Out Of Plane ◽  
Phase Out

Abstract The molecular Zeeman effect has been observed in the rotational spectrum of 2-fluoropyridine at magnetic fields close to 25000 G. The measured molecular g-values are gaa = -0.0880 ± 0.0007, gbb = - 0.0405 ±0.0006, gcc = + 0.0233 ±0.0006, and the two linearily independant components of the magnetic susceptibility anisotropy are 2 · χaa - χbb - χcc = 50.5 ± 1.6 and 2 · χbb - χcc - χaa - 53.8 ± 1.1 in units of 10-6 erg/G2 mol). The a-axis is close to the C-F-bond and the c-axis is perpendicular to the plane of the ring. A comparison of the gas-phase out-of-plane minus the average in-plane values for the susceptibilities of 2-fluoropyridine, pyridine, and fluorobenzene with the corresponding value for benzene in crystalline phase leads to the conclusion that the susceptibilities may change in the order of 10% when going from solid or liquid phase to the gasphase. A short description of the microwave-Zeeman spectrograph built at Kiel University is given. In the theoretical section expressions for the g-values and susceptibilities are derived which are more complete then those used up to now.

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