Journal
RSC ADVANCES
Volume 6, Issue 94, Pages 91689-91693Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ra20483j
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Funding
- DST for funding through the J. C. Bose Fellowship
- University of Delhi and University Scientific Instrumentation Center (USIC)
- University of Delhi, Delhi [110007]
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Here we report the crystal structures of quinolone carboxylate and bisethoxycarbonylvinylaniline derivates containing an O center dot center dot center dot O distance shorter than the sum of their van der Waals radii, which can be ascribed to their steric demand per se, which provide unequivocal evidence of intramolecular 1,5-closed shell type interaction. Theoretical studies including Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analysis are employed to characterize the nature of the closed shell O center dot center dot center dot O interaction. We found that the lone pair electrons on the interacting oxygens undergo stabilization due to negative hyperconjugation and maintains the otherwise repulsive O center dot center dot center dot O close contact.
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