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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Comparison of cationic, anionic and neutral hydrogen bonded dimers

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Title
Comparison of cationic, anionic and neutral hydrogen bonded dimers
Author
Lee, Han MyoungKumar, AnupriyaKolaski, MaciejKim, Dong YoungLee, Eun CheolMin, Seung KyuPark, MinaChoi, Young CheolKim, Kwang S.
Keywords
article; chemistry; dimerization; hydrogen bond; infrared spectrophotometry; molecular dynamics; quantum theory; thermodynamics
Issue Date
2010-06
Publisher
ROYAL SOC CHEMISTRY
Citation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.12, no.23, pp.6278 - 6287
Abstract
Short Strong Hydrogen Bonds (SSHBs) play an important role in many fields of physics, chemistry and biology. Since it is known that SSHBs exist in many biological systems, the role of hydrogen bonding motifs has been particularly interesting in enzyme catalysis, bio-metabolism, protein folding and proton transport phenomena. To explore the characteristic features of neutral, anionic and cationic hydrogen bonds, we have carried out theoretical studies of diverse homogeneous and heterogeneous hydrogen bonded dimers including water, peroxides, alcohols, ethers, aldehydes, ketones, carboxylic acids, anhydrides, and nitriles. Geometry optimization and harmonic frequency calculations are performed at the levels of Density Functional Theory (DFT) and Moller-Plesset second order perturbation (MP2) theory. First principles Car-Parrinello molecular dynamics (CPMD) simulations are performed to obtain IR spectra derived from velocity-and dipole-autocorrelation functions. We find that the hydrogen bond energy is roughly inversely proportional to the fourth power of the r(O/N-H) distance. Namely, the polarization of the proton accepting O/N atom by the proton-donating H atom reflects most of the binding energy in these diverse cation/anion/neutral hydrogen bonds. The present study gives deeper insight into the nature of hydrogen-bonded dimers including SSHBs.
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DOI
10.1039/b925551f
ISSN
1463-9076
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PHY_Journal Papers
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