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Molecular Simulation Volume 37, 2011 - Issue 14
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Original Articles

Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation

Fatemeh Azarakhshi Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
,
Davood Nori-Shargh Department of Chemistry, Arak Branch, Islamic Azad University, Arak, IranCorrespondence[email protected]
,
Hosein Attar Departmernt of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran
,
Nasrin Masnabadi Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
,
Hooriye Yahyaei Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
,
Seiedeh Negar Mousavi Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
&
James E. Boggs Chemistry and Biochemistry Department, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, TX, 78712-0165, USA
 show all
Pages 1207-1220 | Received 10 Jan 2011, Accepted 15 May 2011, Published online: 19 Aug 2011

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