Crystal Structure and Solution Structural Dynamic Feature of 1,8-Dibenzoyl-2,7-Dimethoxynaphthalene.docVIP

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Crystal Structure and Solution Structural Dynamic Feature of 1,8-Dibenzoyl-2,7-Dimethoxynaphthalene.doc

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Crystal Structure and Solution Structural Dynamic Feature of 1,8-Dibenzoyl-2,7-Dimethoxynaphthalene

Crystal Structure Theory and Applications, 2012, 1, 121-127 /10.4236/csta.2012.13022 Published Online December 2012 (http://www.SciRP.org/journal/csta) Crystal Structure and Solution Structural Dynamic Feature of 1,8-Dibenzoyl-2,7-Dimethoxynaphthalene Akiko Okamoto, Shoji Watanabe, Kosuke Nakaema, Noriyuki Yonezawa Department of Organic and Polymer Materials Chemistry, Tokyo University of Agriculture and Technology, Tokyo, Japan Email: aokamoto@cc.tuat.ac.jp Received October 26, 2012; revised November 30, 2012; accepted December 8, 2012 ABSTRACT The crystal structure and the dynamic feature of molecular structure in solution for 1,8-dibenzoyl-2,7-dimethoxynaph- thalene are revealed by X-ray crystallographic analysis and VT-NMR measurements. In crystal, the molecule of the title compound is located on a twofold rotation axis. The two benzoyl groups are situated in an opposite direction. The dihe- dral angle between the mean planes of the phenyl ring and the naphthalene ring system is 80.25(6)?. The benzene ring and carbonyl moiety in each benzoyl group are almost coplanar. The molecular packing is stabilized by weak C–H…O hydrogen bonds and a π-π stacking interaction between the benzene rings [centroid-centroid and interplanar distances of 3.6383(10) and 3.294 ?, respectively]. In solution, the temperature-dependent rotation behavior of the C–C bond be- tween the benzene ring and the ketonic carbonyl group has been observed by H VT-NMR measurements. Furthermore, 1 comparison of the C–C bond rotation behavior between the benzene ring and the carbonyl group with 1-ben- zoyl-2,7-dimethoxynaphthalene has clarified that the C–C bond between the ketonic carbonyl group and the naphtha- lene ring rotates slower than the 1,8-dibenzoylated homologue. Keywords: Non-Coplanarly Accumulated Aromatic Rings Molecules; Crystal Structural Features; Bond Rotation Behavior in Solution; X-Ray Crystallography; VT-NMR Spectroscopy 1. Introductio