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Estimation of individual binding energies in some dimers involving multiple hydrogen bonds using topological properties of electron charge density

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
365
Identifiers
DOI: 10.1016/j.chemphys.2009.09.013
Keywords
  • Individual Hydrogen Bond
  • Electron Density
  • Atoms In Molecules
  • Adenine–Thymine
  • Guanine–Cytosine
Disciplines
  • Mathematics

Abstract

Abstract Individual hydrogen bond (HB) energies have been estimated in several systems involving multiple HBs such as adenine–thymine and guanine–cytosine using electron charge densities calculated at X⋯H hydrogen bond critical points (HBCPs) by atoms in molecules (AIM) method at B3LYP/6-311++G ∗∗ and MP2/6-311++G ∗∗ levels. A symmetrical system with two identical H bonds has been selected to search for simple relations between ρ HBCP and individual E HB. Correlation coefficient between E HB and ρ HBCP in the base of linear, quadratic, and exponential equations are acceptable and equal to 0.95. The estimated individual binding energies E HB are in good agreement with the results of atom-replacement approach and natural bond orbital analysis (NBO). The E HB values estimated from ρ values at H⋯X BCP are in satisfactory agreement with the main geometrical parameter H⋯X. With respect to the obtained individual binding energies, the strength of a HB depends on the substituent and the cooperative effects of other HBs.

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