Journal
TETRAHEDRON LETTERS
Volume 57, Issue 50, Pages 5616-5619Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2016.10.115
Keywords
Ring strain; Atoms in molecules; Kinetic energy density; Cyclopropanes; Cyclobutanes; Three-membered heterocycles
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An easy and computationally inexpensive way of estimating ring strain energies (RSE) is presented. It is based on the AIM-derived kinetic energy density per electron quantity, G(r)/p(r), computed at the ring critical point, which in general exhibits better linear correlation towards RSE than the previously reported method based on G(r) itself. (C) 2016 Elsevier Ltd. All rights reserved.
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