Related Experiment Video
Updated: Aug 9, 2026

Using Solution NMR to Characterize Biomolecular Condensates Under Biphasic Conditions
Published on: April 17, 2026
Franck-Condon simulations of clusters: phenol-nitrogen
Igor Pugliesi1, M J Watkins, Klaus Müller-Dethlefs
1Department of Chemistry, York Centre of Laser Spectroscopy, YCLS, The University of York, Heslington, York YO10 5DD, UK. igor.pugliesi@gmail.com
Abstract:
Multidimensional Franck-Condon simulations of the resonance enhanced multiphoton ionization (REMPI) and mass-analyzed threshold ionization (MATI) spectra of phenol-nitrogen are obtained from CASSCF, MRCI, and SACCI optimized geometries. In the REMPI simulations, the results are unsatisfactory, as the transitions associated with intermolecular modes are widely underestimated and much less intense than those associated with intramolecular modes. Conversely, the simulations of the MATI spectra show a good similarity to experiment. The best simulations are obtained in both instances from the SACCI optimized geometries. Furthermore, the simulations suggest that the two most prominent Franck-Condon envelopes present in the MATI spectra are due to the sigma and sigma + ngamma' combination bands in accord with the assignments of the MATI spectra of the analogous phenol-carbon monoxide cluster.
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
2D NMR: Homonuclear Correlation Spectroscopy (COSY)
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Conformations of Cyclohexane
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
Conformations of Ethane and Propane
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered ethane, the...
Nuclear Overhauser Enhancement (NOE)

