Conformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopy

Abstract

What is the most significant result of this study? Being able to characterize five conformers of atmospherically-relevant limonene oxide by microwaves pectroscopy,i ncluding an axial conformer.T his work advances spectroscopics tudies on monoterpenes and their oxidation and degradation products. What aspects of this project do you find most exciting? Linking high-resolution spectroscopy with high-level quantum chemicalc alculations to atmospheric applications like the characterization of monoterpenoids,w hich are biogenic volatile organic compounds (BVOCs) that playamajor role in atmospheric chemistry by participating in the formation of aerosols. What was the inspiration for this cover design?

Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone

“…Especially the combination of rotational spectroscopy with highly accurate quantum chemistry is a powerful tool to study the molecular structures of large and flexible organic molecules. The efficiency of this strategy was previously shown in biologically relevant cases such as amino acids, , sugars, − nucleobases, − odorants, − and some drugs. − …”

Conformational sampling and large amplitude motion of methyl valerate

“…On the other hand, they already contain quite a large number of atoms with many possible conformations, and thus the structures optimised by QCCs becomes helpful to start the spectral assignments. This was shown by many previous studies on natural substances such as limonene oxide [5], linalool [6], cinnamaldehyde [7], the terpene perillaldehyde [8], α-D-galactose [9], coffee furanon [10] and coumarin [11].…”

Targeting the Rich Conformational Landscape of N‐Allylmethylamine Using Rotational Spectroscopy and Quantum Mechanical Calculations

“…As mentioned above, no transitions for conformers IV, VI, VII, VIII and IX were identified in the rotational spectrum. There are two common explanations invoked [25] to justify the absence of stable conformers in a molecular beam experiment: (1) the higher energy conformers are not abundant in the sample from the start and/or (2) they experience facile relaxation to lower energy forms through collisions with the carrier gas during the expansion.…”