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文言文铁杆木虫 (著名写手)
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[交流]
如何往羟基上面理论加氢？
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| 我有一个晶体的羟基上面需要加氢，我先利用Q峰的加氢方法加了，但是cif检测没有受体原子，我现在想理论加氢，现在这里需要加一个氢，但是角度怎么看，如何选择合适的受体原子？然后理论加氢的具体步骤是什么？还望高手详细指点一下，非常感谢！ |
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3楼2009-09-30 17:47:54
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文言文(金币+1,VIP+0):谢谢您，我试试看 9-30 17:00
paopaomeng(金币+1,VIP+0):谢谢交流 9-30 22:22
文言文(金币+1,VIP+0):谢谢您，我试试看 9-30 17:00
paopaomeng(金币+1,VIP+0):谢谢交流 9-30 22:22
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不知道hfix 87 行不? 在.ins中, 要加氢的那个氧之前, 使用 hfix 87 http://www.ccp14.ac.uk/ccp/web-m ... helxl/restrain.html http://www.ccp14.ac.uk/ccp/web-mirrors/paulboyle/shelxl/HFIX.html 还有hfix 147 m = 14 Idealized OH group, with X-O-H angle tetrahedral. If the coordinates of the hydrogen atom are non-zero, they are used to define the torsion angle. Otherwise (or if HFIX was used to set up the AFIX instruction) the torsion angle is chosen which maximizes the electron density (see m = 13). Since this torsion angle is unlikely to be very accurate, the use of a rotating group refinement is recommended (i.e. mn = 147 before the H atom). m = 8 Idealized OH group, with X-O-H angle tetrahedral. If the oxygen is attached to a saturated carbon, all three staggered positions are considered for the hydrogen. If it is attached to an aromatic ring, both positions in the plane are considered. The final choice is based on forming the 'best' hydrogen bond to a nitrogen, oxygen, chlorine or fluorine atom. The algorithm involves generating a potential position for such an atom by extrapolating the O-H vector, then finding the nearest N, O, F or Cl atom to this position, taking symmetry equivalents into account. If another atom which, (according to the connectivity table) is bonded to the N, O, F or Cl atom, is nearer to the ideal position, the N, O, F or Cl atom is not considered. Note that m = 8 had a different effect in SHELX-76 (but was rarely employed). [ Last edited by xi2004 on 2009-9-30 at 16:44 ] |
2楼2009-09-30 16:41:28