Interactions between dehydrobenzo[12]annulene (DBA) and gas molecules: do the preorganized acetylenes work cooperatively?

Ichiro Hisaki; Daisuke Yasumiya; Hajime Shigemitsu; Seiji Tsuzuki; Norimitsu Tohnai; Mikiji Miyata

doi:10.1039/c2cp43091f

Interactions between dehydrobenzo[12]annulene (DBA) and gas molecules: do the preorganized acetylenes work cooperatively?

Phys Chem Chem Phys. 2012 Oct 28;14(40):13918-21. doi: 10.1039/c2cp43091f. Epub 2012 Sep 19.

Authors

Ichiro Hisaki¹, Daisuke Yasumiya, Hajime Shigemitsu, Seiji Tsuzuki, Norimitsu Tohnai, Mikiji Miyata

Affiliation

¹ Department of Material and Life Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan. hisaki@mls.eng.osaka-u.ac.jp

PMID: 22990403
DOI: 10.1039/c2cp43091f

Abstract

Intermolecular interactions of the cyclic conjugated molecule (DBA) with hydrogen, nitrogen and carbon dioxide molecules were evaluated by high level ab initio calculations.