Differentiation of adenine non-planarity in valence molecular orbitals

Search Swinburne Research Bank

Home

Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/5300

Title: Differentiation of adenine non-planarity in valence molecular orbitals
Author(s): Downton, Matthew T.; Wang, Feng
Abstract: Two molecular orbitals : MO7 (29a) and MO13 (23a) have been identified using dual space analysis (DSA) as the signatures of adenine non-planarity (C 1 point group symmetry). The non-planarity of adenine has been demonstrated to be from the attachment of the amino group (NH2) to purine rings as well as the non-rigid deformability of the purine ring of adenine. Orbital 29a (3a'' in the planar case), a pi-like orbital, is the direct result of the attachment of the amino group to the purine ring. Orbital 23a (23a' in the planar case) is the result of the deformability of the purine ring in non-planar adenine (NP) and will be experimentally challenging to resolve.
Publication type: Journal article
Research centre: Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
Source: Molecular Simulation, Vol. 32, no. 8 (2006), p. 667-673
Publication year: 2006
Keyword(s): Adenine non-planarity; Dual space analysis; Theoretical orbital momentum profiles; Valence molecular orbitals
Publisher: Taylor & Francis
Format: 667-673
ISSN: 0892-7022
Publisher URL: http://dx.doi.org/10.1080/08927020600860911
Peer reviewed