Nitromethylaminostilbene: Evidence for Intramolecular Charge Transfer
Twisted
Intramolecular Charge Transfer (TICT) in Dimethylaminobenzonitrile: Evidence
for inclusion in beta-cyclodextrin and resulting inhibition of TICT.
4-4'-nitromethylaminostilbene has been found to exhibit intramolecular charge transfer through solvent dependent fluorescence emission spectroscopy recorded at Bowdoin College by Rachel Niemer. The above figure shows the HOMO (read and blue wire mesh) and the LUMO (transparent read and blue) molecular orbitals based on a ground state B3LYP hybrid density functional calculation carried out in Gaussian 94. The dramatic shift in the localization between the HOMO and LUMO is evident above. Below is a Chemscape Chime image of the same system. The geometry is again that calculated with the B3LYP 6-31G model chemistry.
