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THEORETICAL STUDIES OF THE TAUTOMERISM OF TWO AZAPHOSPHOLES: 5-TERT-BUTYL-1,2,3,4-TRIAZAPHOSPHOLE AND N,N-DIMETHYL-1,2,4,3-TRIAZAPHOSPHOL-5-AMINE
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نویسنده
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Alkorta Ibon ,Elguero José
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منبع
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journal marocain de chimie hétérocyclique - 2016 - دوره : 15 - شماره : 1 - صفحه:92 -98
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چکیده
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Two isomeric triazaphospholes have been studied theoretically at the b3lyp//6-311++g(d,p) level. the main aspects that have been analyzed are the prototropic tautomerism and the nmr properties (chemical shifts and spin-spin coupling constants). these last properties are well reproduced but the relative stabilities show some discrepancies between experimental and calculated values.
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کلیدواژه
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triazaphospholes; tautomerism: DFT calculations; NMR; solvent effects
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آدرس
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Instituto de Química Médica (CSIC), Spain, Instituto de Química Médica (CSIC), Spain
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Authors
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