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The ring-closing reaction of 5′-adenosine monophosphate (5′-AMP) to generate cyclic 3′, 5′-adenosine monophosphate (cAMP) and H2O was theoretically investigated at the B3LYP/6-31G**level. It was found that the ring-closing reaction of 5′-AMP may proceed in a synchronous way or in a stepwise way. For the latter, the reaction is a multichannel elimination reaction including inner H transfer. The potential energy surface of Path 3 is lowest in all the ring-closing reaction paths. In addition, H shuttling reaction with the participation of a water molecule to act as a shuttle were also studied at the same level. The calculations indicate that the participation of a water molecule facilitates hydrogen transfer reaction. Our present calculations rationalized all the possible reaction channels. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]

The stabling function of the NO to the (CH3)3CO · radical has been theoretically investigated. Density functional theory (DFT) calculations are performed to optimize the geometries of relevant species. The single‐point energy is evaluated at CCSD(T)/6‐31++G** level. Three reaction channels of (CH3)3CO · + NO in the singlet state are considered. The calculations indicate that NO is a stable reagent of active radical (CH3)3CO. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]