Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 116, Issue 14, Pages 3739-3744Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3006519
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Funding
- Department of Science and Technology (DST), New Delhi
- University Grants Commission (UGC), New Delhi, India [F34-370/2008(SR)]
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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 center dot center dot center dot 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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