engleski

Quantum-Chemical Study of 1, 2-Bis(dimethylethyleneguanidino)benzenes

A series of 1, 2-bis(dimethylethyleneguanidino)benzenes, (o-bisguanidinobenzenes) was investigated computationally using quantum-chemical calculations. The basicity of o-bisguanidinobenzenes was evaluated and compared with known molecules, to be comparable to these of neutral superbases such as 1, 8-bis(dimethylethyleneguanidino)naphthalene and 1, 8-bis(dimethylamino)naphthalene. Investigation of the influence of substituents on the rotational energies of o-bisguanidinobenzenes revealed that employed quantum-chemical calculations showed limited success in estimation of relative order of rotational barriers. Geometries of calculated metal complexes are in good accordance with experimental results. The most basic bidentate compounds form the most stable complexes, correlating basicity and complex stability.

DFT calculations; organic bases; complexation

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