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References in periodicals archive ?
Molecular electrostatic potential (MEP) surfaces were investigated for the estimation of nucleophilic as well as electrophilic sites of the synthesized molecule.
The quantum theory of atoms-in-molecules (QTAIM), conceptual DFT, natural population analysis (NPA), and molecular electrostatic potential (MEP) methods were also employed.
Caption: Figure 8: Molecular electrostatic potential mapped on the isodensity surface for DMAB calculated by DFT/B3LYP/6-311G++.
Caption: Figure 7: Molecular electrostatic potential map calculated at the DFT/6-31G(d) level (Tetrabromophenol blue and Bromoxylenol blue).
Mulliken Atomic Charges and Molecular Electrostatic Potential. The computed Mulliken atomic charges of all atoms of title compound are shown in Table 6.
Xu, "Representation of Molecular Electrostatic Potentials of Biopolymer by Self-organizing Feature Map," Chinese Journal of Chemistry, vol.
Caption: FIGURE 2: The molecular electrostatic potential, in Hartrees, at the 0.001 electron [Bohr.sup.-3] isodensity surface of the respective complexes.
The DFT simulations of benzothiazine derivative were performed not only to theoretically simulate single crystal XRD results, but also to explore structural properties like frontier molecular orbital analysis (FMOs), chemical reactivity indices and molecular electrostatic potential (MEP).
Caption: FIGURE 4: Molecular electrostatic potential of each xanthene dye (isovalue of 0.0004 a.u.).
Geise, "Investigation of the reactivity of thiophene compounds towards butyllithium using the molecular electrostatic potential," Journal of Molecular Structure, vol.
Molecular electrostatic potential (MEP) is related to the electronic density and is a very useful in predicting sites for electrophilic attack, nucleophilic reactions and hydrogen bonding interactions.
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