Identifying the first folded alkylbenzene via ultraviolet, infrared, and Raman spectroscopy of pentylbenzene through decylbenzene

Abstract

The shortest possible single-chain alkylbenzene to exist in a folded conformation is determined using spectroscopic and theoretical techniques.

Conformational analysis by UV spectroscopy: the decisive contribution of environment-induced electronic Stark effects

“…Electric field calculations were further carried out from this geometry at the RI-B97-D3(BJ)/def2-QZVPP level. b. Optimization at the RI-B97-D3(BJ)-abc/dhf-TZVPP level c. Extracted from Figure 1 in Hewett et al 25 d. The O atom of the C a C b C c O dihedral corresponds to that of the carbonyl group e. Values taken from ref. 7 (Li + , BA -) in black, 26 (Na + , BA -) in purple, (K + , BA -) in blue and (Rb + , BA -) in dark green.…”

“…b. Optimization at the RI-B97-D3(BJ)-abc/dhf-TZVPP level c. Extracted from Figure 1 in Hewett et al25 …”

Probe of Alcohol Structures in the Gas and Liquid States Using C–H Stretching Raman Spectroscopy

“…As a result of these features, the spectra in the C–H stretching region of 2800–3100 cm −1 were widely employed to investigate the molecular structure, intermolecular interactions, gas/liquid interface effect, vibrational energy redistribution mechanism, biological imaging, and identification of polycyclic aromatic hydrocarbons in astrophysics [ 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 ]. Nowadays, the efforts toward developing C–H vibration as a molecular probe continue to be devoted, as illustrated by several experimental and theoretical research groups [ 42 , 43 , 44 , 45 , 46 , 47 ].…”

Polymer Segments at the Folding Limit: Raman Scattering for the Diglyme Benchmark

“…Chains up to 17±1 carbon atoms were shown to prefer the stretched state over a hairpin fold . If one of the terminal hydrogens is replaced by a phenyl ring, the folding is already observed for chains as short as 8 carbon atoms …”

“…[10] If one of the terminal hydrogens is replaced by ap henyl ring, the folding is already observed forc hains as short as 8c arbon atoms. [11] Herein, we explore am ore favorable case, namely the class of oligoglymes, methyl-terminated ethylene glycoleo ligomers. They offer low barriers for COCC torsional angles,w hereas OCCO barriers remain high due to oxygen repulsion.…”