شماره ركورد كنفرانس :
3834
عنوان مقاله :
A THEORETICAL INVESTIGATION OF N, N-DI (METHYL PHOSPHENIC ACID)-2-[4-(METHYL PHOSPHENIC ACID) PIPERAZIN-1-YL] ETHAN
AMINE AND COMPLEXATION WITH CALCIUM(II)
پديدآورندگان :
Ghiasi Mina mina.70693@yahoo.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, 19835-389, Vanak, Tehran, Iran; , Eskandari Mansooreh m.eskandari9393@gmail.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, 19835-389, Vanak, Tehran, Iran; , Dehghanpour Farashah Saeed Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, 19835-389, Vanak, Tehran, Iran
كليدواژه :
Metal phosphonate , Crystal structure , N , N , di(Methylphosphenic acid) , 2 , [4 , (methylphosphenic acid) piperazin , 1 , yl] ethan amine (NMMPEA) , DFT calculation , solvent effect
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
A systematic study of several interactions and arrangements between NMMPEA and Ca2+ ion, has been extensively investigated. Initially, density functional theory (DFT) using B3LYP and M06 methods with different basis sets including 6-31G* and 6-31+G* has been employed to calculate the details of electronic structure and electronic energies of NMMPEA, in gas and solution phase. Next, the interaction of NMMPEA molecule with Ca2+, with 1:1, 1:2 and 1:3 stoichiometry using B3LYP/6-31G* method has been investigated. Natural population analysis (NPA) calculations have been used to derive more suitable interaction sites of NMMPEA with Ca2+ ions. Investigation of different calcium complexes with NMMPEA from thermodynamic point of view shows that the most stable complex is [(Ca2+)2/ NMMPEA]4+ rather than [Ca2+/ NMMPEA]2+ and [(Ca2+)3 NMMPEA]6+ with 1:2 stoichiometry.
