DFT B3LYP Quantum-Chemical Calculation of Molecular Structures of (6.6.6)Macrotricyclic MII Complexes with (N,N,N,N)-Coordinating Ligand Formed in the MII–Hydrazinomethanethiohydrazide–Propanone Triple Systems

Denis V. Chachkov^b and Oleg V. Mikhailov^a@

^aKazan State Technological University, 420015 Kazan, Russia

^bKazan Branch of Interdepartmental Super-Computer Center of RAS, 420008 Kazan, Russia

^@Corresponding author E-mail: ovm@kstu.ru

DOI: 10.6060/mhc2010.2-3.171

Using DFT B3LYP method with 6-31G(d) basis set and the Gaussian 98 program, a calculation of geometric parameters of Mn^II, Fe^II, Co^II, Ni^II, Cu^II and Zn^II complexes with the tetradentate ligand – 4,6,6-trimethyl-2,3,7,8-tetraazanonen-3-dithiohydrazide-1,9 with NNNN-coordination of donor centres formed as a result of template processes in the M^II–hydrazinomethanethiohydrazide–propanone triple systems, was carried out. The bond lengths and angles between various atoms in each of above-mentioned complexes is presented. It is noted that the additional 6-membered metalchelate cycle formed as a result of template “stitching”, is not planar and is turned round with respect to the two 6-membered cycles on rather considerable angle; moreover, none of the chelate cycles in these complexes is plane.

Keywords: Macrocyclic complex, template synthesis, molecular structure, DFT B3LYP method.

References:

Click here to expand or collapse this section

1. Mikhailov O.V., Kazymova M.A., Shumilova T.A., Solovieva S.E. Transit. Met. Chem. 2003, 28, 665-667.
http://dx.doi.org/10.1023/A:1025459810254

2. Mikhailov O.V., Kazymova M.A., Shumilova T.A., Chmutova G.A., Solovieva S.E. Transit. Met. Chem. 2005, 30, 299-304.
http://dx.doi.org/10.1007/s11243-004-4577-7

3. Mikhailov O.V., Kazymova M.A., Shumilova T.A., Solovieva S.E. Zh. Obsch. Khim. 2009, 79, 26-32 (in Russ.).

4. Becke A.D. J. Chem. Phys. 1993, 98, 1372-1378.
http://dx.doi.org/10.1063/1.464304

5. Lee C., Yang W., Parr R.Q. Phys. Revs. B 1988, 37, 785-789.
http://dx.doi.org/10.1103/PhysRevB.37.785

6. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A., Stratmann Jr. R.E., BurantJ.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., StefanovB.B., Liu G., Liashenko A., PiskorzP., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng M.A., Nanayakkara A., Gonzalez C., Challacombe C., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., ReplogleE.S., Pople J.A. Gaussian 98. Gaussian Inc., Pittsburgh, 1998.

Attachment	Size
MHC2010_t03n02-03_171-175.pdf	1.66 MB

Журнал "Макрогетероциклы"

Navigation

Languages

News

Search