@article {2016|1639,
	title = {MP2 and DFT studies of beta-D-neocarrabiose and beta-D-neocarrabiose monohydrate},
	journal = {Comput. Theor. Chem.},
	volume = {1091},
	year = {2016},
	month = {sep},
	pages = {24{\textendash}30},
	abstract = {MP2 and density functional theory calculations have been carried out on beta-D-neocarrabiose and its mono hydrate in order to determine the conformational preferences of these molecules in the gas phase and in solvent. Relaxed iso-energetic maps were first obtained using B3LYP/6-31G(d). Then, the lower energy conformers were further fully optimized using B3LYP, B3PW91 and MP2 methods. Overall, it was demonstrated that a lower energy conformer corresponding to the couple of dihedral angles (Phi,Psi)= (69 degrees,-117 degrees) is detected either in the gas phase or in solvent provided that full optimizations are performed on the conformers corresponding to the minima detected from the iso-energetic maps. (C) 2016 Elsevier B.V. All rights reserved.},
	issn = {2210-271X},
	doi = {10.1016/j.comptc.2016.07.009},
	author = {Bestaoui-Berrekhchi-Berrahma, N. and Sekkal-Rahal, M. and Philippe Derreumaux and Yousfi, N.}
}
