Structure and Singly Occupied Molecular Orbital Analysis of Anionic Tautomers of Guanine

Journal Article · Thu Dec 27 00:00:00 EST 2007 · Journal of Computational Chemistry, 29(8):1277-1291

DOI:https://doi.org/10.1002/jcc.20886· OSTI ID:939353

Haranczyk, Maciej; Holliday, John; Willett, Peter; Gutowski, Maciej S

In the current study, we analyze the adiabatically bound anions of guanine in two aspects: (1) the geometries and excess electron distributions are analyzed and compared with anions of the most stable neutrals to identify the sources of stability; (2) the chemical space of guanine tautomers is explored to verify if these new tautomers are contained in a particular subspace of the tautomeric space.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 939353
• Journal Information: Journal of Computational Chemistry, 29(8):1277-1291, Vol. 29, Issue 8
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANIONS
GUANINE
MOLECULAR ORBITAL METHOD
MORPHOLOGY
ELECTRONIC STRUCTURE
ISOMERS
Environmental Molecular Sciences Laboratory