Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Authors: Sergey A Shlykov Tran D Phien Yan Gao Peter M Weber
Publish Date: 2015/05/30
Volume: 26, Issue: 5-6, Pages: 1501-1512
Abstract
Conformational properties and molecular structure of Ncyclohexylpiperidine NCHP were studied by quantum chemical calculations DFTB3LYP and MP2 gasphase electron diffraction GED–MS and IR spectroscopy NCHP may exist in at least eight conformeric forms that differ by their axial and/or equatorial positions and the relative orientation of the two rings Two of these conformers were found to dominate in the gas phase at room temperature The most stable conformer I has both rings in equatorial positions and oriented perpendicularly relative to each other The less abundant conformer II has the rings in equatorial position and nearly parallel equatorial to each other Structural parameters are given for these conformersThe financial support of this work by the Ministry of Education and Science of the Russian Federation Base Part Project No 1800 is greatly acknowledged PMW acknowledges support by DTRA Grant Number HDTRA11410008 and the National Science Foundation Grant Number CBET1336105
Keywords:
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