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Characteristics of the Multi-Hydrogen Bonded Systems: DFT Description on the Solvated Electrons
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  • Characteristics of the Multi-Hydrogen Bonded Systems: DFT Description on the Solvated Electrons
  • Characteristics of the Multi-Hydrogen Bonded Systems: DFT Description on the Solvated Electrons
저자명
Xu. Jun
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2013년|34권 11호|pp.3265-3268 (4 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 ($H_c$) and the negative chemical shift value of the terminal hydrogen ($H_t$) indicate that the $H_c$ is electronegative while the $H_t$ 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.