A study of cobalt and nickel complexes formation with aromatic Schiff’s bases

The effect of axial ligand on the oxidation of syringyl alcohol by Co(salen) adducts

“…All calculations were performed at the B3LYP level of theory using the 6-31G(d) basis set and a mixed basis set using 6-31G(d) for C, H, N, and O and the LANL2DZ basis set for Co. Full geometry optimization and frequency calculations were carried out to verify the identification of an energetic minimum. The use of mixed basis sets 15 and methods treating all atoms at the 6-31G(d) level have literature precedent 17,27 Furthermore, in a study on related ligated metal species, Takatani and co-workers 28 found that results from the B3LYP level of theory did not differ statistically from the more recent M0 functionals. The structures were modeled as neutral doublets (i.e.…”

“…[7][8][9][10][11][12][13][14][15] A range of computational intensity has been reported for Co-Schiff base compounds, including INDO, 7,13,14 ab initio Hartree-Fock 8 and the more recent density functional methods, such as the use of B3LYP results for axially substituted pyridine complexes and oxygenated adducts of Co(acacen) and Co(salen). 16,17 Upon geometry optimization the pyridine adducts of both Co(acacen) and Co(salen) adopted an ''umbrella'' a USDA-Forest Service, Southern Research Station, 2500 Shreveport Highway, Pineville, LA 71360, USA. E-mail: telder@fs.fed.us; Fax: +1-318-473-7246; Tel: +1-318-473-7008 b Center for Renewable Carbon, and the Center for the Catalytic Conversion of conformation in which the salen ligand is distorted from planarity.…”

Unambiguous Determination of the Adsorption Geometry of a Metal−Organic Complex on a Bulk Insulator

“…To further check the validity of this preliminary conclusion and to confirm the adsorption site, we investigated the interaction of a single molecule with the surface and possible stable configurations of the molecule on the surface. We performed a series of embedded cluster density functional theory calculations, employing the B3LYP hybrid functional. , It has been previously shown that the B3LYP functional is able to correctly reproduce the electronic structure of both this molecule , and the NaCl (001) surface . In these calculations, the Co-Salen molecule is treated using a 6-311G basis on Co, 6-31G(d) basis on all other heavy atoms and a 6-31G basis on hydrogens.…”

Quantum chemical investigation of structure and stability conformers (R)‐4‐menthen‐3‐one

“…Applicability of such an approach for calculation of middle and big molecules has been shown in the literature. [31][32][33] In this work we, used optimal-for-speed series {B3LYP/6-311++G(2d, p) / B3LYP/6-31G(d, p) / RHF/3-21G / AM1 + Hessian} and {MP2/6-31G(d, p) / MP2(fc)/ 6-31G(d, p) / RHF/3-21G / AM1 + Hessian}. Post-selfconsistent field calculations of zero-point vibrational energy and Gibbs free energy were performed using G4(MP2), 34 B3LYP/6-311++G(2d,p), [35][36][37] and MP2/6-311++G(d,p).…”