Maciej Gutowski

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Issues and Scientific Advances Bruce C. Garrett,*,† David A. Dixon,*,‡ Donald M. Camaioni,† Daniel M. Chipman,§ Mark A. Johnson,# Charles D. Jonah,⊥ Gregory A. Kimmel,† John H. Miller,| Thomas N. Rescigno,X Peter J. Rossky,3 Sotiris S. Xantheas,† Steven D. Colson,† Allan H. Laufer,[ Douglas Ray,† Paul F. Barbara,3 David M. Bartels,§ Kurt H. Becker,∆ Kit H.(More)
Anionic states of nucleic acid bases are suspected to play a role in the radiation damage processes of DNA. Our recent studies suggested that the excess electron attachment to the nucleic acid bases can stabilize some rare tautomers, i.e. imine-enamine tautomers and other tautomers with a proton being transferred from nitrogen sites to carbon sites (with(More)
We characterized valence anionic states of 1-methylcytosine using various electronic structure methods. We found that the most stable valence anion is related to neither the canonical amino-oxo nor a rare imino-oxo tautomer, in which a proton is transferred from the N4 to N3 atom. Instead, it is related to an imino-oxo tautomer, in which the C5 atom is(More)
A valence-type anion of the canonical tautomer of uracil has been characterized using explicitly correlated second-order Moller-Plesset perturbation theory (RI-MP2-R12) in conjunction with conventional coupled-cluster theory with single, double, and perturbative triple excitations. At this level of electron-correlation treatment and after inclusion of a(More)
A large number of crystal structures are analyzed to characterize the structural aspects of hydrogen bonding interactions with the NO(3)(-) anion. Further insight is provided by the use of electronic structure calculations to determine stable geometries and interaction energies for NO(3)(-) complexes with several simple hydrogen bond donor groups, including(More)
The possibility of electron binding by a molecule with two polar ends, each of which is capable of electron binding, is studied using electronic structure methods. The destabilizing effects of each dipole on the ability of the other dipole to bind an electron as well as the through-bond splitting between the g and u anion states are examined. In addition,(More)
The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions(More)
The relative stabilities of zwitterionic and canonical forms of neutral arginine and of its protonated derivative were studied by using ab initio electronic structure methods. Trial structures were first identified at the PM3 level of theory with use of a genetic algorithm to systematically vary geometrical parameters. Further geometry optimizations of(More)
Anionic states of nucleic acid bases (NABs) are involved in DNA damage by low-energy electrons and in charge transfer through DNA. Previous gas phase studies of free, unsolvated NAB parent anions probed mostly dipole-bound states, which are not present in condensed phase environments. Recently, we demonstrated that very rare tautomers of uracil (U),(More)