Hydrogen bond energies and cooperativity in substituted calix[n]arenes (n = 4, 5) |
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Authors: | Khedkar Jayshree K Deshmukh Milind M Gadre Shridhar R Gejji Shridhar P |
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Affiliation: | Department of Chemistry, University of Pune, Pune, India. |
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Abstract: | Hydrogen-bonded interactions in para-substituted calix[n]arenes (CX[n]) (n = 4, 5) and their thia analogues are analyzed using the recently proposed molecular tailoring approach. The cooperative contribution toward the hydrogen-bonding network within the CX[5] host is shown to be nearly 5 times larger than that in its thia analogue. Hydrogen bond strengths in the O-H···O network are enhanced on substitution of an electron-donating group. The cooperativity contributions are reflected in the electron density at the bond critical point in the quantum theory of atoms in molecules. |
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