Normal-coordinate structural decomposition and the vibronic spectra of porphyrins

✍ Scribed by John A. Shelnutt

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 196 KB
• Volume: 05
• Category: Article
• ISSN: 1088-4246
• DOI: 10.1002/jpp.320

✦ Synopsis

The connection is made between macrocycle deformations obtained from normal-coordinate structural decomposition (NSD) and the vibronic molecular states and spectra of porphyrins. NSD is a procedure that provides a description of the time-averaged distortion of a porphyrin in terms of normal-coordinate displacements from a D~4 h~ symmetric reference structure. Expressions for the optical absorption spectra with vibrational structure are developed with these NSD-determined deformations as parameters. Using these expressions, the effects of macrocycle distortion on the UV-vis absorption spectra of porphyrins are determined.