Related Experiment Video
Updated: Aug 13, 2025

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
Vincenzo Barone1, Silvia Di Grande1,2, Cristina Puzzarini3
1Scuola Normale Superiore, Piazza dei Cavalieri 7, I-50126 Pisa, Italy.
Abstract:
The interplay of high-resolution rotational spectroscopy and quantum-chemical computations plays an invaluable role in the investigation of biomolecule building blocks in the gas phase. However, quantum-chemical methods suffer from unfavorable scaling with the dimension of the system under consideration. While a complete characterization of flexible systems requires an elaborate multi-step strategy, in this work, we demonstrate that the accuracy obtained by quantum-chemical composite approaches in the prediction of rotational spectroscopy parameters can be approached by a model based on density functional theory. Glycine and serine are employed to demonstrate that, despite its limited cost, such a model is able to predict rotational constants with an accuracy of 0.3% or better, thus paving the way toward the accurate characterization of larger flexible building blocks of biomolecules.
Related Concept Videos
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
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...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
UV–Vis Spectroscopy: Molecular Electronic Transitions
Raman Spectroscopy: Overview
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...

