TY - JOUR
T1 - Conformational Panorama of Cycloundecanone
T2 - A Rotational Spectroscopy Study
AU - Tsoi, Valerie W.Y.
AU - Burevschi, Ecaterina
AU - Saxena, Shefali
AU - Sanz, M. Eugenia
N1 - Funding Information:
The authors would like to thank funding from the EU FP7 (grant PCIG12-GA-2012-334525), EPSRC (EP/N509498/1), and King’s College London, and acknowledge use of the research computing facility at King’s College London, Rosalind ( https://rosalind.kcl.ac.uk ). S.S. thanks King’s College London for a PGR International Scholarship.
Publisher Copyright:
© 2022 American Chemical Society.
PY - 2022/9/15
Y1 - 2022/9/15
N2 - The conformational landscape of the medium-size cyclic ketone cycloundecanone has been investigated using chirped-pulse Fourier transform microwave spectroscopy and computational calculations. Nine conformations were observed in the rotational spectrum and identified from the comparison of experimental and theoretical rotational constants as well as the observed and predicted types of rotational transitions. All singly substituted 13C isotopologues were observed for the most abundant conformer, which allowed the determination of partial substitution and effective structures. The most abundant conformer dominates the rotational spectrum and is almost 40 times more abundant than the least abundant conformer. Conformational preferences are governed by the combination of transannular H···H and eclipsed HCCH interactions.
AB - The conformational landscape of the medium-size cyclic ketone cycloundecanone has been investigated using chirped-pulse Fourier transform microwave spectroscopy and computational calculations. Nine conformations were observed in the rotational spectrum and identified from the comparison of experimental and theoretical rotational constants as well as the observed and predicted types of rotational transitions. All singly substituted 13C isotopologues were observed for the most abundant conformer, which allowed the determination of partial substitution and effective structures. The most abundant conformer dominates the rotational spectrum and is almost 40 times more abundant than the least abundant conformer. Conformational preferences are governed by the combination of transannular H···H and eclipsed HCCH interactions.
UR - http://www.scopus.com/inward/record.url?scp=85137387439&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.2c04855
DO - 10.1021/acs.jpca.2c04855
M3 - Article
AN - SCOPUS:85137387439
SN - 1089-5639
VL - 126
SP - 6185
EP - 6193
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 36
ER -