FTMW and millimeter wave spectroscopy of benzanthrone

Donald McNaughton, Peter Douglas Godfrey, Jens-Uwe Grabow

Research output: Contribution to journalArticleResearchpeer-review

5 Citations (Scopus)


he pure rotational spectrum of benzanthrone an oxygenated polyaromatic hydrocarbon has been recorded and assigned in the region 7-61 GHz. An initial analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of molecular constants. Subsequent spectral analysis at higher resolution was carried out with Fourier Transform Microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular expansion. The high spectral resolution of the FT-MW instrument provided an improved set of molecular constants. Density Functional Theory (DFT) calculations at the B3LYP/6-311+G** level of theory closely predict the experimental rotational and centrifugal distortion constants
Original languageEnglish
Pages (from-to)1 - 4
Number of pages4
JournalJournal of Molecular Spectroscopy
Publication statusPublished - 2012

Cite this