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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


Comparison of cationic, anionic and neutral hydrogen bonded dimers

DC Field Value Language Lee, Han Myoung ko Kumar, Anupriya ko Kolaski, Maciej ko Kim, Dong Young ko Lee, Eun Cheol ko Min, Seung Kyu ko Park, Mina ko Choi, Young Cheol ko Kim, Kwang S. ko 2015-09-01T05:27:06Z - 2015-09-01 ko 2010-06 -
dc.identifier.citation PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.12, no.23, pp.6278 - 6287 ko
dc.identifier.issn 1463-9076 ko
dc.identifier.uri -
dc.identifier.uri!divAbstract ko
dc.description.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. ko
dc.description.statementofresponsibility close -
dc.language ENG ko
dc.publisher ROYAL SOC CHEMISTRY ko
dc.subject article ko
dc.subject chemistry ko
dc.subject dimerization ko
dc.subject hydrogen bond ko
dc.subject infrared spectrophotometry ko
dc.subject molecular dynamics ko
dc.subject quantum theory ko
dc.subject thermodynamics ko
dc.title Comparison of cationic, anionic and neutral hydrogen bonded dimers ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-77955957877 ko
dc.identifier.wosid 000278364600039 ko
dc.type.rims ART ko
dc.description.wostc 15 *
dc.description.scopustc 12 * 2015-12-28 * 2015-11-04 *
dc.identifier.doi 10.1039/b925551f ko
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