The thesis deals with designing and modelling closed aromatic surfaces - fullerenes, nanotubes and nanorings, as well as investigation of fullerene complexes with calix[n]arenes. For the first time there have been investigated and revealed stereochemical peculiarities of fullerene cap structures for carbon nanotubes. There has been suggested a method for designing chiral and non-chiral fullerenes and nanotubes which lies in connecting two end groups (fullerene caps) to non-chiral side open nanotube surfaces which results in formation of closed aromatic surfaces. In case, when connected, the caps turn relatively one another, enantiomeric forms are obtained, but if the caps do not turn, with an odd number of six-membered ring bands, meso-forms are created on the side nanotube surface. The thesis presents a new universal method describing nanotubes and nanorings, which, like graphite, consist of six-membered cycles only. The method is based on the concepts of basic link and invariant unit. To get full comprehension of the encoding method, the definitions and thorough description of basic links and invariant units have been given. A basic link is a chain of carbon atoms configured in a certain way, with the code (p,q) assigned in advance by a pair of coprime numbers, p ? q і 0. A basic link w times repeats in an invariant unit, with w being a natural number. An invariant unit (necklace) is a macrocycle of certain configuration on the section of a nanotube and nanoring which t times repeats along their structures. The code of an invariant unit (p,q,w,c) also includes a literal chirality index c, which acquires either R or S values (enantiomers) or RS values (non-chiral structures) depending on the macrocycle configuration. A structural analysis shows that different invariant units are impossible to connect. Therefore, the invariant unit and the nanotube derived have the same number of isomers equal to N/2, where N = 2(p+q)w. The nanotube code is (p,q,w,c,t). There are only two types of non-chiral nanotubes (c =RS), such having parameters p = 1, q = 0 (zigzag) and p = q = 1 (armchair). In all other cases nanotubes are chiral. The nanoring code is (p,q,w,c,t,a,b). Integer parameters a and b include the result of connecting the nanotube ends into the nanoring with the right (plus) or left (minus) turn, full (a) or partial (b), around the ring axis (a = ±1, ±2,…; b = ±1, ±2, ... ±(w - 1)) or with no turn (a = b = 0). If any of the parameters a and b is non-zero, the nanoring is chiral regardless of the nanotube it is formed of. The research shows that the most visual tool of modelling closed aromatic surfaces is the program package ChyperChem by HyperCube, Inc. There has been developed the high-speed NanoGen.tcl program which automatically designs nanorings and nanotubes and is based on the principle of their encoding. The RingSelect.exe program colours the chains of linearly annelled six-membered cycles for identification of nanoring structures and verifies their assembling. The thesis suggests a new mechanism of fullerene and nanotube formation from graphite in plasma, which excludes graphite atomisation into small fragments and retains the graphene layers. Along the layer edges, at high temperature and inert atmosphere, there appear rehybridisation defects (free valences), what results in formation of graphene troughs, the latter being the source of nanotubes and fullerenes. The molecular dynamics method has proved the crucial role of intermediate layers in mono- and multiplayer nanotube formation. There have been conducted РМ3 (MD) computations of 38 (16) "guest-host" complexes of different calixarenes with С60 and С70 fullerenes as well as there have been calculated their energy parameters. С60 has been proved to efficiently interact with calix[4,5]arenes, while С70 - with higher calixarenes. The experimental analysis presents a stability constant of the p-tert-butylthiacalix[4]arene/С60 complex in toluene which equals 285 dm3·mol-1. This calixarene does not form a complex with С70. Thus, the p-tert-butylthiacalix[4]arene allows to separate С60 and С70 fullerenes. Unlike the latter, the р-(N-methyl-N-phenylamino)methyl-thiacalix[4]arene forms complexes both with С60 (stability constant equals 11360 dm3·mol-1) and С70 (98 dm3·mol-1). According to the 13С NMR spectroscopy data, these complexes better form in toluene than in 1,2-dichlorobenzene. Thus, fullerenes are profitable to isolate from fullerene soot using the р-(N-methyl-N-phenylamino)methyl-thiacalix[4]arene as a compound with a "host" molecule, toluene being a solvent. The thesis is the first comprehensive study of closed aromatic surface properties. The submitted thesis will make an essential contribution to stereochemistry, organic chemistry, supramolecular chemistry, science of materials, etc.
