Abstract
By means of MNDO/H quantum-chemical calculations the structural and dynamic properties of 6-azaCyd were shown to be determined by the co-operative net of intramolecular hydrogen bonds. The 6-azaCyd molecule was found to have four conformations. The variety of conformations is a special feature of 6-azaCyd, which is radically different from the Cyd molecule. It is caused by presence of N6 atom and its ability to form additional intramolecular H-bonds stabilising the new conformations. The conformation of the 6-azaCyd molecule depends on intermolecular interactions and surroundings: formation of intermolecular H-bonds in crystal affects the intramolecular H-bonds net and changes the molecule conformation toward the crystalline field energy minimisation.
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