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New comparative theoretical calculations of some N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]phenylamines tripodal ligands
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نویسنده
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bouabdallah i. ,touzani r. ,zidane i. ,ramdani a. ,jalbout a.f. ,trzaskowski b.
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منبع
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journal of materials and environmental science - 2013 - دوره : 4 - شماره : 5 - صفحه:671 -674
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چکیده
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New comparative theoretical calculations on four synthesized tripodal ligands type organic compounds: n,nbis[(3,5-dimethylpyrazol-1-yl)methyl]phenylamines (1-4) have been carried out with the am1 level of theory using the gaussian03 suite of programs. this study was performed in order to elucidate the effect of the moieties nature linked to the aminic nitrogen on the thermodynamic properties of molecules. for all three variables (standard enthalpy,heat capacity,entropy) the investigated substituents are classified in the following order: (pz)2n(4) > ch3(2) > oh(3) > h(1). the bis-tripod ligand (4) which is characterized by two chelation centers,has the greatest values.
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کلیدواژه
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Pyrazole; Theoretical calculations; Tripod
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آدرس
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lcompn,faculté des sciences,université mohammed premier,bp 524,60 000 oujda,oujda,morocco,centre régional des métiers d'education et de formation, Morocco, lcae-urac18,coste,faculté pluridisciplinaire,université mohammed premier,62700 selouane, Morocco, lcompn,faculté des sciences,université mohammed premier,bp 524,60 000 oujda, Morocco, lcompn,faculté des sciences,université mohammed premier,bp 524,60 000 oujda, Morocco, nasa astrobiology centers,department of chemistry,university of arizona,az 85721, United States, nasa astrobiology centers,department of chemistry,university of arizona,az 85721, United States
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Authors
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