Intramolecular Hypervalent Interaction in the Conjugate Five-Membered Rings
The Journal of Physical Chemistry A2011Vol. 115(45), pp. 12973–12982
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Abstract
The intramolecular hypervalent interaction between the electron abundant atomic centers X and Y belonging to the IV-VI groups and second and fourth periods has been computationally studied on a model quasi-cyclic conjugate five-membered ring system 9 using the CCSD/6-311+G** and DFT B3LYP/6-311+G** methods. Electronic and structural factors affecting the strength and geometrical characteristics of the hypervalent X←Y interaction were analyzed based on the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. The donor-acceptor n(Y)→σ*(XR) interaction has been shown to be the central factor correlating all important properties of the studied hypervalently bonded compounds 9.
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