Differentiation of adenine non-planarity in valence molecular orbitals

Abstract

Two molecular orbitals: MO7 (29a) and MO13 (23a) have been identified using dual space analysis (DSA) as the signatures of adenine non-planarity (C₁ 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 π-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.

Keywords:

• Adenine non-planarity
• Dual space analysis
• Valence molecular orbitals
• Theoretical orbital momentum profiles

Acknowledgements

This work is supported by the Australian Research Council (ARC) and by Swinburne University of Technology Vice-Chancellor's Strategic Research Initiative Grant. The authors acknowledge the Australian Partnership for Advanced Computing (APAC) for use of the National Supercomputing Facilities.

Notes

^‡Current address: Department of Physics, Simon Fraser University, Burnaby, Canada, BC, V5A 1S6.

^¶Email: [email protected]

Additional information

Notes on contributors

M. T. Downton

‡ ‡Current address: Department of Physics, Simon Fraser University, Burnaby, Canada, BC, V5A 1S6.

F. Wang

¶ ¶Email: [email protected]