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Na publikacji autorka Stachowicz-Kuśnierz Anna podpisana jako Stachowicz Anna.
język:
angielski
język czasopisma:
angielski
abstrakt w j. angielskim:
Charge sensitivity analysis (CSA) in force-field
atoms resolution was applied to describe the mutual polarization
of reactants as well as charge-transfer (CT) effects. An inclusion
complex of
β-cyclodextrin with salicylic acid was used as a
model system. Three CSA models were taken into account and
verified on a Born – Oppenheimer molecular dynamics (BOMD)
trajectory. The models differed in terms of the equilibrium
conditions imposed on the system. It was demonstrated that
mutual polarization is an important source of stabilization, in
contrast to the results obtained from static charge calculations.
The energy lowering induced by CT was small and comparable
to the CT stabilization that occurs in hydrogen-bonded systems.
All models correctly described the main topological features of
the BOMD energy surface. CSA in force-field atoms resolution
qualitatively reproduced the charge reorganization accompanying hydrogen-bond formation. It was shown that CSA parameters are very sensitive to the bond formation process, which suggests that they could be applied in reactive force fields as detectors of newly formed chemical bonds.
wydział: instytut / zakład / katedra:
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego