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Pyridineenolato and pyridineenamido complexes of zirconium, titanium and aluminum
Joung, Ui Gab,Kim, Tae Ho,Joe, Dae June,Lee, Bun Yeoul,Shin, Dong Mok,Chung, Young Keun Elsevier 2004 Polyhedron Vol.23 No.9
<P>Pyridineenolate complexes, [CH<SUB>2</SUB>C(C<SUB>5</SUB>H<SUB>4</SUB>N)O-κ<SUP>2</SUP><I>N</I>,<I>O</I>]<SUB>2</SUB>M(NR<SUB>2</SUB>)<SUB>2</SUB> (M=Zr, R=Et, <B>3</B>; M=Ti, R=Me, <B>4</B>) and pyridineenamido complexes, [ArNC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)-κ<SUP>2</SUP><I>N</I>,<I>N</I>]<SUB>2</SUB>M(NR<SUB>2</SUB>)<SUB>2</SUB> (M=Zr, Ar=1,3-Me<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>, R=Et, <B>9</B>; M=Ti, Ar=1,3-Me<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>, R=Me, <B>10</B>; M=Zr, Ar=1,3-<I>i</I>Pr<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>, R=Et, <B>11</B>) have been prepared. Addition of excess AlMe<SUB>3</SUB> to <B>3</B> or <B>4</B> and <B>11</B> results in the formation of transmetallated complexes, [CH<SUB>2</SUB>C(C<SUB>5</SUB>H<SUB>4</SUB>N)(OAlMe<SUB>3</SUB>)-κ<SUP>2</SUP><I>N</I>,<I>O</I>]AlMe<SUB>2</SUB> (<B>13</B>) and [(2,6-<I>i</I>Pr<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)]AlMe<SUB>2</SUB> (<B>14</B>). Solid structures of <B>4, 8, 13</B> and <B>14</B> were determined by X-ray crystallography.</P><ce:figure></ce:figure> <P><B>Abstract</B></P><P>Deprotonation of 2-acetylpyridine with KH in THF afford a potassium enolate compound (<B>2</B>) which reacts with Zr(NEt<SUB>2</SUB>)<SUB>2</SUB>Cl<SUB>2</SUB>(THF)<SUB>2</SUB> and Ti(NMe<SUB>2</SUB>)<SUB>2</SUB>Cl<SUB>2</SUB> to yield [CH<SUB>2</SUB>C(C<SUB>5</SUB>H<SUB>4</SUB>N)O-κ<SUP>2</SUP><I>N</I>,<I>O</I>]<SUB>2</SUB>M(NR<SUB>2</SUB>)<SUB>2</SUB> (M=Zr, R=Et, <B>3</B>; M=Ti, R=Me, <B>4</B>) in 84% and 76% yield, respectively. Deprotonation of imines derived from 2-acetylpyridine, (2,6-Me<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>3</SUB>) (<B>5</B>) and (2,6-<I>i</I>Pr<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>3</SUB>) (<B>6</B>), affords potassium enamides, K[(2,6-Me<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)N–C(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)] (<B>7</B>) and K[(2,6-<I>i</I>Pr<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)N-(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)] (<B>8</B>). Reactions of the potassium salt <B>7</B> with Zr(NEt<SUB>2</SUB>)<SUB>2</SUB>Cl<SUB>2</SUB>(THF)<SUB>2</SUB> and Ti(NMe<SUB>2</SUB>)<SUB>2</SUB>Cl<SUB>2</SUB> afford pyridineenamido complexes, [(2,6-Me<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)-κ<SUP>2</SUP><I>N</I>,<I>N</I>]<SUB>2</SUB>M(NR<SUB>2</SUB>)<SUB>2</SUB> (M=Zr, R=Et, <B>9</B>; M=Ti, R=Me, <B>10</B>). Reaction of <B>8</B> with Zr(NEt<SUB>2</SUB>)<SUB>2</SUB>Cl<SUB>2</SUB>(THF)<SUB>2</SUB> affords [(2,6-<I>i</I>Pr<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)]<SUB>2</SUB>Zr(NEt<SUB>2</SUB>)<SUB>2</SUB> (<B>11</B>) but the reaction of <B>8</B> with Ti(NMe<SUB>2</SUB>)<SUB>2</SUB>Cl<SUB>2</SUB> yields [(2,6-<I>i</I>PrC<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)]TiCl(NMe<SUB>2</SUB>)<SUB>2</SUB> (<B>12</B>). Addition of excess AlMe<SUB>3</SUB> to <B>3</B> or <B>4</B> results in transmetallation of Zr or Ti to Al to afford an aluminum enolate complex, [CH<SUB>2</SUB>C(C<SUB>5</SUB>H<SUB>4</SUB>N)(OAlMe<SUB>3</SUB>)-κ<SUP>2</SUP><I>N</I>,<I>O</I>]AlMe<SUB>2</SUB> (<B>13</B>). Addition of AlMe<SUB>3</SUB> to <B>12</B> results in the formation of a transmetallated complex, [(2,6-<I>i</I>Pr<SUB>2</SUB>C<SUB>6</SUB>H<SUB>3</SUB>)NC(C<SUB>5</SUB>H<SUB>4</SUB>N)(CH<SUB>2</SUB>)]AlMe<SUB>2</SUB> (<B>14</B>). The solid structures of <B>4, 11, 13</B> and <B>14</B> were determined by X-ray crystallography.</P>
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JEONGWOON HWANG,CHANGWON PARK,최근수,MOON-HYUN CHA,라제브아후자,DONG WOOK KIM,DONG OK KIM,KIL SAGONG,UI GAB JOUNG,HOGYUN JEONG,임지순 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2012 NANO Vol.7 No.6
We investigate the hydrogen storage capacity of the light transition metal (TM)-decorated metal organic frameworks (MOFs) by performing ab initio density functional theory calculations. We ¯nd that among all the light TM elements, divalent Ti and Fe are suitable for decorating MOFs to enhance the hydrogen uptake, considering the H2 binding energy on the TM atom and the reversibly usable number of H2 molecules attached to the metal site. In general, the magnetization of metal atoms undergoes a high-spin to low-spin state transition when H2molecules are adsorbed, which helps to stabilize the system energetically. By analyzing the projected density of states on each TM atom, it is shown that the d-level shift induced by the ligand ¯eld of the adsorbed H2 molecules contributes substantially to the H2 binding strength. We also study the stability of selected TM-decorated nanostructures against the attack of foreign molecules by examining the energetics of those contaminating molecules around the metal sites.
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