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.

scholarly journals Effect of additional side groups on the vibrational frequencies of benzoquinone molecules

BIBECHANA ◽  
2016 ◽  
Vol 14 ◽  
pp. 66-76
Author(s):  
Nabin Kumar Raut ◽  
Hari Prasad Lamichhane
Keyword(s):  
Ir Spectra ◽  
Gas Phase ◽  
Vibrational Frequencies ◽  
The Other ◽  
Methyl Groups ◽  
Computational Investigation ◽  
Strongly Coupled ◽  
Solvent Phase ◽  
Other Hand

The present work enumerates detailed computational investigation into the IR spectra in gas phase and in solvent of 1, 4- Benzoquinone family (benzoquinone (BQ), duroquinone (DQ), plastoquinone (PQ), ubiquinone (UQ), and dimethoxy dimethyl benzoquinone (MQo)). In  the spectra of BQ, PQ, and DQ, we observed separate intense carbonyl (C=O) and C=C bands respectively around 1730 cm-1 (intense), 1645 cm-1 (weak). On the other hand, for UQ and MQo, three prominent bands around 1652, 1703, and 1733 cm-1 were observed, where two C=O modes were uncoupled but one of the carbonyl is strongly coupled with C=C vibrations. The additional methyl groups downshift the intense carbonyl bands and upshift C=C mode frequencies. The carbonyl modes further downshifted in the solvent phase calculation.BIBECHANA 14 (2017) 66-76

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

Computational Investigation of Selective MOVPE of AlxGa1-xAs in Presence of Hcl

2001 ◽  
Vol 701 ◽  
Author(s):  
Maria Nemirovskaya ◽  
Carlo Cavallotti ◽  
Klavs Jensen
Keyword(s):  
Fluid Dynamics ◽  
Monte Carlo ◽  
Transition State ◽  
Gas Phase ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Operating Conditions ◽  
Morphology Evolution ◽  
Computational Investigation ◽  
Dynamics Simulations

ABSTRACTThe deposition of AlGaAs in the presence of HCl was investigated at the macroscopic and mesoscopic scales. Fluid dynamics simulations were first performed in order to study the dependence of the deposition rate on the operating conditions. Unknown gas phase and surface kinetic parameters were estimated by quantum chemistry and transition state computations. The fluxes of all species to the surface were thus computed and provided the input to a kinetic Monte Carlo model used to investigate the morphology evolution of the film.

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