M. Bayrakc? and . Yiiter, Synthesis of tetra-substituted calix[4]arene ionophores and their recognition studies toward toxic arsenate anions, Tetrahedron, vol.69, issue.15, pp.3218-3224, 2013.
DOI : 10.1016/j.tet.2013.02.050

1. , M. J. Frisch, G. W. Trucks, H. B. Schlegel, and G. , Gaussian 09

W. (. Lee, R. G. Yang, and . Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, pp.785-789, 1998.
DOI : 10.1103/PhysRevB.37.785

N. N. Das, A. Adarsh, T. K. Paul, and . Paine, Copper(II) and Nickel(II) Complexes of ??-Aminoketoxime Ligand: Syntheses, Crystal Structures, Magnetism, and Nickel(II) Templated Coupling of Oxime with Nitrile, Inorganic Chemistry, vol.49, issue.2, pp.541-551, 2010.
DOI : 10.1021/ic901614p

D. (. Gutierrez and . Tantillo, Transition Metal Intervention for a Classic Reaction: Assessing the Feasibility of Nickel(0)-Promoted [1,3] Sigmatropic Shifts of Bicyclo[3.2.0]hept-2-enes, Organometallics, vol.29, issue.16, pp.3541-3545, 2010.
DOI : 10.1021/om100419j

M. Ishida, Y. Naruta, and F. Tani, Copper(ii) and nickel(ii) hexafluorophosphate complexes derived from a monoanionic porphyrin analogue: Solvato- and thermochromism of the Ni complexes by spin-interconversion, Dalton Transactions, vol.98, issue.14, pp.2651-2659, 2010.
DOI : 10.1039/b921609j

K. (. Kadossov and M. A. Gaskell, Effect of surrounding point charges on the density functional calculations of NixOx clusters (x = 4???12), Journal of Computational Chemistry, vol.69, issue.7, pp.1240-1251, 2007.
DOI : 10.1002/jcc.20669

Y. H. Han, H. Zhao, and . Wen, Estimation of Solvent Effects for the Complexing Reaction of Propylene and Nickel Dithiolene, Data Science Journal, vol.99, issue.22, pp.837-846, 2007.
DOI : 10.1021/ja00028a019

G. S. Dapprich and . Frenking, Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals, The Journal of Physical Chemistry, vol.99, issue.23, pp.9352-9362, 1995.
DOI : 10.1021/j100023a009

G. (. Vyboishchikov and . Frenking, Structure and Bonding of Low-Valent (Fischer-Type) and High-Valent (Schrock-Type) Transition Metal Carbyne Complexes, Chemistry - A European Journal, vol.4, issue.8, pp.1439-1448, 1998.
DOI : 10.1002/(SICI)1521-3765(19980807)4:8<1439::AID-CHEM1439>3.0.CO;2-#

. S. Gorelsky, AOMix: Program for Molecular Orbital Analysis, version 6.87d

M. (. Dimakis, G. Cowan, E. S. Hanson, and . Smotkin, Attraction???Repulsion Mechanism for Carbon Monoxide Adsorption on Platinum and Platinum???Ruthenium Alloys, The Journal of Physical Chemistry C, vol.113, issue.43, pp.18730-18739, 2009.
DOI : 10.1021/jp9036809

E. (. Gorelsky and . Solomon, Extended charge decomposition analysis and its application for the investigation of electronic relaxation, Theoretical Chemistry Accounts, vol.70, issue.1-3, pp.57-65, 2008.
DOI : 10.1007/s00214-007-0270-1

. Ni, ?C(1) 1, p.908

. Ni, ?N(4) 1, pp.1-941

S. Table, Comparison between selected bond distances [Å] and selected bond angles [°] in X-ray structure and computed structure for complex 2b. Parameter Experimental Calculated Parameter Experimental Calculated Ni(1)?C(13) 1, p.908

. Ni, ?C(1) 1, pp.1-909

S. Table, Comparison between selected bond distances [Å] and selected bond angles [°] in X-ray structure and computed structure for complex 3b. Parameter Experimental Calculated Parameter Experimental Calculated Ni(1)?C(17) 1, p.911

. Ni, ?C(1) 1, p.910