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Synthesis and Characterization of Some Five-Coordinated Tetraazaporphyrin and Phthalocyanine Manganese(III) Complexes

“…using molecular mechanics method (MM+ force field) (HyperChem Pro 6.0) and original software product CMP ChemCard for all complexes. [39] …”

The Prognostication of Columnar Mesophases - Synthesis and Mesomorphism of Some Porphyrin Derivatives

“…The technique calculation did not differ from that proposed in [9][10][11][12][13]. Structures of molecules were optimized by a molecular-mechanics method (MM+ force field).…”

“…A numeric series received earlier [9][10][11][12][13][14] from the MP analysis of more than 500 compounds with CM presence or absence served as a discogenic criterion for the tested molecules. This series looks as follows: K = 2.00 -8.50, K c = 1.00 -2.60, K s = 0.25 -1.00, Kp = 0.25 -0.70, M m = 0.30 -0.80, M r = 0.15 -0.80 [14], K ar = 0.080 -0.300 [9].…”

“…A first example of such one-dimensional liquidcrystalline conductors, was reported in reference [3]. To date, about 200 such compounds with columnar and other types of mesophases have been synthesized [4][5][6][7][8][9]. Known methods of synthesis and purification of these materials are multistep and difficult.…”

“…Therefore the problem of prognosis of the existence of columnar mesophases, based on the analysis of quantitative differences in a molecular structure of mesogenic and nonmesogenic compounds therefore is an interesting topic. Such an approach is considered in references [9][10][11][12][13]. To continue previous work in this direction, we consider here a new series of materials I -III of known architectures with detected (investigated) mesomorphic properties and also some hypothetical molecules not yet synthesized.…”