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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 11
BKCSDE 34(11)
November 20, 2013 

Characteristics of the Multi-Hydrogen Bonded Systems: DFT Description on the Solvated Electrons
Jun Xu
Multi-hydrogen bond, NBO analysis, Electrostatic potential, NMR, DFT
The multi-hydrogen bonded systems with the solvated electrons are investigated at the B3LYP/6-311++G** basis set level. The symmetrical linear geometrical characteristic is common for the dimer systems, while for the tetramer system, the tetrahedron configuration is generated. The NBO charge analyses demonstrate that the multi-hydrogen-multi-electron (mH-ne) coupling exist in these anion systems, as is supported by the electrostatic potential and the molecular orbital analyses. The positive chemical shift value of the central hydrogen (Hc) and the negative chemical shift value of the terminal hydrogen (Ht) indicate that the Hc is electronegative while the Ht is electropositive, respectively. Strong coupling between two central hydrogen atoms is demonstrated by the large spin-spin coupling constants. The solvated electron donates significant contributions for the stability of these systems.
3265 - 3268
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