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   nbo and qtaim investigations of the conformers of 1, 4-dioxane-2, 3-bis(pyridin-1-ium) and 1, 4-dioxane-2, 5-bis(pyridin-1-ium) molecules  
   
نویسنده faramarzi elahe ,ghiasi reza ,abdoli- senejani masumeh
منبع journal of medicinal and pharmaceutical chemistry research - 2020 - دوره : 2 - شماره : 2 - صفحه:187 -195
چکیده    This research aimed at exploring the stabilities of conformers of 1, 4dioxane2, 3bis (pyridin1ium) and 1, 4dioxane2, 5bis(pyridin1ium) molecules at the b3lyp/6311+g (d,p) theory level. to this goal, estimations of the total energies and dipole moments of the axial and equatorial conformations were first done for the mentioned molecules. cn and co bond distances were calculated and these variations were explained with the negative hyperconjugative anomeric effects.  the negative hyperconjugative anomeric effect on the axial conformer was illustrated by nbo analysis and the interactions responsible for the effect were explored. also, qtaim study was used for illustration of the cn and cc bonds in the studied systems.
کلیدواژه 4-dioxane ,negative hyperconjugative effect ,conformers ,natural bond orbital analysis (nbo) ,quantum theory of atoms in molecules (qtaim)
آدرس islamic azad university, arak branch, faculty of science, department of chemistry, iran, islamic azad university, east tehran branch, faculty of science, department of chemistry, iran, islamic azad university, arak branch, faculty of science, department of chemistry, iran
 
     
   
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