Amanzhan Saginaev
Atyrau Oil and Gas University, Kazakhstan
Title: Calculation of geometric structure, electronic characteristics, vibration frequencies, and -thermodynamic properties of C12H20-C13H22 alkyladamantanes
Biography
Biography: Amanzhan Saginaev
Abstract
Oil and gas condensates are the main natural source of hydrocarbons of a diamondlike structure – an adamantane and the highest diamondoides. Gas condensates of MaryAnn \"823\" fields of the Gulf of Mexico, for example, contain more than 60 adamantanes and the highest diamondoides, from an adamantane and his alkylderivatives to derivatives of a triamantanes and tetramantane. Tri - and tetramantanes are identified as well in domestic the oils. Alkylderivatives of these frame structures – alkyladamantane and the highest alkyldiamondoides - are of interest not only as components of high-energy hydrocarbonic fuels, for example rocket fuels of the RF-1, RF-2 type, etc., but have also important scientific value as, owing to features of thermodynamic properties of isomers, they can be used for an assessment of extent of catalytic transformations oil and gas condensates under the influence of natural clays and aluminum silicates and \"certification\" of the fuels received on their basis; these hydrocarbons are useful also as initial connections in thin organic and petrochemical synthesis. Because receiving experimental data on relative thermodynamic stability of isomers of the polyderivativesalkyladamantanes and highest alkyldiamondoides meets certain difficulties, including regarding identification and a spatial structure of isomers, in the solution of such questions calculation methods are urged to play very important role. The structure 1,3-dimethyladamantane, trans-1,4-dimethyladamantane,cis-1,4-dimethyladamantane, 1,2-dimethyladamantane,1-ethyladamantane, 2-ethyladamantane of the general formula C12H20 has been studied using and 1,3,5-threemethyladamantane, 1,3,6-threemethyladamantane,cis-1,3,4-threemethyladamantane,trans-1,3,4-threemethyladamantane, 1-methyl-3-ethyladamantane,cis-1-methyl-4-ethyladamantane,trans-1-methyl-3-ethyladamantane, 1,2,6-threemethyladamantane, 1,2,8-threemethyladamantaneof the general formula C13H22 has been studied usingthe Becke–Lee–Yang–Parr (B3LYP) hybrid method for the energy functional of the electron density withthe 6-31G* basis set. Geometric and electronic characteristics of the compounds and their total energy, trans-formation energies, transformation entropies, and normal vibration frequencies have been calculated.