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Hydrogen Bonding: A Theoretical Perspective
1. Quantum Chemical Framework 2. Geometries and Energetics 3. Vibrational Spectra 4. Extended Regions of Potential Energy Surface 5. Cooperative Phenomena 6. Questionable Cases
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Definition of the hydrogen bond (IUPAC Recommendations 2011)
A novel definition for the hydrogen bond is recommended here. It takes into account the theoretical and experimental knowledge acquired over the past century. This definition insists on someExpand
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Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn
A systematic theoretical study of the electronic structure and bonding in metal meso-tetraphenyl porphines MTPP, M=Fe, Co, Ni, Cu, Zn has been carried out using a density functional theory method.Expand
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Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?
Ab initio calculations are used to analyze the CH···O interaction between FnH3-nCH as proton donor and H2O, CH3OH, and H2CO as acceptor. The interaction is quite weak with CH4 as donor but isExpand
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Defining the hydrogen bond: An account (IUPAC Technical Report)
The term “hydrogen bond” has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has beenExpand
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Strength of the CαH··O Hydrogen Bond of Amino Acid Residues*
Although the peptide CαH group has historically not been thought to form hydrogen bonds within proteins, ab initio quantum calculations show it to be a potent proton donor. Its binding energy to aExpand
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Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases.
S-adenosylmethionine (AdoMet)-based methylation is integral to metabolism and signaling. AdoMet-dependent methyltransferases belong to multiple distinct classes and share a catalytic mechanism thatExpand
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Comparative study of metal‐porphyrins, ‐porphyrazines, and ‐phthalocyanines
A theoretical comparative study of complexes of porphyrin (P), porphyrazines (Pz), and phthalocyanine (Pc) with metal (M) = Fe, Co, Ni, Cu, and Zn has been carried out using a DFT method. Expand
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The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds.
  • S. Scheiner
  • Chemistry, Medicine
  • Accounts of chemical research
  • 19 February 2013
Among a wide range of noncovalent interactions, hydrogen (H) bonds are well known for their specific roles in various chemical and biological phenomena. When describing conventional hydrogen bonding,Expand
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Relative Stability of Hydrogen and Deuterium Bonds
The relative energies of H and D bonds are due to differences in zero-point vibrational energy (ZPVE). Ab initio calculations are used to assess the changes in this quantity that accompany allExpand
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