Structure determination of trans-cinnamaldehyde by broadband microwave spectroscopy

Abstract

The rotational spectrum of trans-cinnamaldehyde ((E)-3-phenyl-2-propenal, C9H8O) was recorded by chirped-pulse Fourier transform microwave spectroscopy in the frequency range of 2-8.5 GHz. The odourant molecule is the essential component of cinnamon oil and causes the characteristic smell. The rotational signatures of two conformers were observed: s-trans-trans- and s-cis-trans-cinnamaldehyde. The rotational spectra of s-trans-trans-cinnamaldehyde and all of its (13)C-monosubstituted species in natural abundance were assigned and the corresponding carbon backbone structure was determined. The second conformer s-cis-trans-cinnamaldehyde is about 9 kJ mol(-1) higher in energy and could also be identified in the spectrum.

Study Effect Type of Extraction Method And Type of Solvent To Cinnamaldehyde and Trans-Cinnamic Acid Dry Extract Cinnamon (Cinnamomum burmanii [Nees & T, Nees]Blume)

“…3,4 The odourant molecule trans-cinnamaldehyde is the mayor of component of cinnamon oil and it responsible for its characteristic smell. 5 Cinnamic acid is a significantly important fuctional group as an effective insuling releasing agent. 6 Cinnamaldehyde extraction have been done with sonication and soxhletation.…”

High‐Resolution Rotational Spectroscopy Study of the Smallest Sugar Dimer: Interplay of Hydrogen Bonds in the Glycolaldehyde Dimer

“…A comparison of the experimental structural parameters, for example bond lengths and bond angles, to the parameters obtained from quantum‐chemical calculations is given in Figure and in Table . Note that the quantum‐chemical structure represents the equilibrium structure of the complex, while the r s structure contains zero‐point motions in the ground state, which can cause deviations between the experimental and theoretical structures . Although four low‐frequency vibrational modes below 100 cm −1 were predicted, we do not find a spectroscopic indication of them.…”

Electron-withdrawing effects on the molecular structure of 2- and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4-nitrobenzonitrile

“…Although this study was able to determine the rotational constants for 4-nitroanisole, it did not yield any structural parameters, such as bond lengths and angles, a) Electronic mail: melanie.schnell@desy.de or information on the nuclear quadrupole coupling that arises due to the 14 N nucleus. The high resolution and sensitivity offered by chirp-pulse Fourier transform microwave (CP-FTMW) spectroscopy allows for the determination of such structural parameters 6,7 . Other microwave spectroscopy studies carried out on nitrobenzene 8,9 and anisole 10 were able to yield structural parameters that can be directly compared to those determined in this investigation.…”

“…The mass-dependent structural fit typically generates structures closer to the equilibrium structure as the method takes the inertial defect into account. This approach has been applied to a number of molecules, including the water heptamer 28 and cinnamaldehyde 6 . A least-square fit of the structure to the rotational constants as well as an additional parameter was performed and implemented in the STRFIT program 37 .…”