Related Experiment Video
Updated: Jun 25, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
A systematic understanding of orbital energy shift in polar solvent
Kenji Iida1, Daisuke Yokogawa, Hirofumi Sato
1Department of Molecular Engineering, Kyoto University, Kyoto 615-8510, Japan.
Abstract:
The orbital energy of molecule is significantly shifted upon going from gas phase to solution phase. Based on Koopmans' theorem, the shift should be related to the change of ionization potential. However, the computed shift looks usually random and clear understanding has not been attained yet. Furthermore it is obtained only after solving complicated equations. In this study, we report a systematic framework for understanding the orbital energy shift by solvation effect and simple approximate formulae are presented.
More Related Videos
09:00Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Molecular Orbital Theory I
MO Theory and Covalent Bonding
Chemical Shift: Internal References and Solvent Effects
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Molecular Orbital Theory II
Molecular Shape and Polarity
Hybridization of Atomic Orbitals I