Experimental and theoretical study of halogen-bonded complexes of DMAP with Di-and triiodofluorobenzenes. A complex with a very short N?I halogen bond

Roper L.C.; Pr?sang C.; Kozhevnikov V.N.; Whitwood A.C.; Karadakov P.B.; Bruce D.W.

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Experimental and theoretical study of halogen-bonded complexes of DMAP with Di-and triiodofluorobenzenes. A complex with a very short N?I halogen bond

机译：DMAP与二和三碘氟苯的卤素键合配合物的实验和理论研究。具有非常短的N？I卤素键的配合物

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X-ray single crystal structures are reported for 2:1 halogen-bonded complexes of 4-(N,N-dimethylamino)pyridine (DMAP) with 1,4-and 1,3-diiodotetrafluorobenzene and 1,3-diiodo-4,5,6-trifluorobenzene and for a 3:1 complex of DMAP with 1,3,5-triiodotrifluorobenzene. The complex between DMAP and 1,4-diiodotetrafluorobenzene shows the shortest halogen bond recorded for fluorinated iodoarenes. Model systems based on complexes between the same iodofluorobenzenes and ammonia are investigated by Hartree-Fock and DFT calculations to gain insights into the features of halogen bonding in di-and triiodo systems. The calculations reveal a weak charge-transfer component to the halogen bond and account for the lengthening of the C-I bond on complexation in terms of the C-I antibonding character observed within the localized molecular orbital describing the N?I bond.

机译：报告了4-（N，N-二甲基氨基）吡啶（DMAP）与1,4-和1,3-二碘四氟苯和1,3-二碘4：1的2：1卤素键合配合物的X射线单晶结构5,6-三氟苯和DMAP与1,3,5-三碘三氟苯的3：1配合物。 DMAP和1,4-二碘四氟苯之间的络合物显示出氟化碘芳烃记录的最短的卤素键。通过Hartree-Fock和DFT计算研究了基于相同碘氟苯与氨之间的配合物的模型系统，以深入了解二碘和三碘系统中卤素键的特征。该计算揭示了弱的至卤素键的电荷转移成分，并且由于在描述N 2 I键的局部分子轨道内观察到的C 1反键特性，导致络合时C 1键的延长。

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《Crystal growth & design》 |2010年第8期|共11页
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Roper L.C.; Pr?sang C.; Kozhevnikov V.N.; Whitwood A.C.; Karadakov P.B.; Bruce D.W.;
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Experimental and theoretical study of halogen-bonded complexes of DMAP with Di-and triiodofluorobenzenes. A complex with a very short N?I halogen bond

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