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Title of Journal: Struct Chem

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Abbravation: Structural Chemistry

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Springer US

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DOI

10.1002/pol.1983.130211003

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ISSN

1572-9001

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Geometrical and energetical aspects of structure o

Authors: G K Fukin A V Cherkasov M P Shurygina N O Druzhkov V A Kuropatov S A Chesnokov G A Abakumov
Publish Date: 2010/02/02
Volume: 21, Issue: 3, Pages: 607-611
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Abstract

From the geometrical point of view all observed conformations of the 36ditertbutylobenzoquinone fragments are determined by the inequivalent positions of the Me groups of the tBu substitutes relative to the carbonyl oxygen atoms The geometrical inequivalence is believed to cause the energetic inequivalence of the Me groups The relevant quantum mechanical computations revealed intramolecular contacts of the C=O···HtButype 237–383 kcal/mole that can be interpreted to be hydrogen bonding interactions

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