An improved CNDO/S study of the circular dichroism of 1-methylindan in the 275—170 nm region

✍ Scribed by Sheryl Badlwin-Biosclair; Donald D. Shillady

• Book ID: 103020128
• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 360 KB
• Volume: 58
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)85062-3

✦ Synopsis

The circular dichroism rotational strengths for 1-methylindan have been computed using deorthogonalized CNDO/S orbitals in the dipole velocity representation and including both sigma and pi singly-excited confwr-ations for planar, axial-and equatorial-methyl conformations. The fast seven bands in the wavelen,+ range of 275 run to 170 run agree closely with the experimental ,gas phase spectrum of Allen and Schnepp and the signs of the rotational strengths indicate a nf%arly equal mixture of axial sod equatorialconformations in that spectrum.