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质子化N,N'-双(吡啶基-2-亚甲基)-1,4-二氮环庚烷高氯酸盐的合成、表征和晶体结构研究(英文)

Synthesis, Characterization and Crystal Structure of the Protonated N,N'-Bis(pyridin-2-ylmethyl)-1,4-diazacycloheptane Perchlorate
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摘要 合成并表征了一个吡啶功能化1,4-二氮环庚烷(DACH)化合物[N,N'-双(吡啶基-2-亚甲基)-1,4-二氮环庚烷]的质子化高氯酸盐.用X-射线衍射技术测定了标题化合物H4BPDACH·(ClO4)4·1.5H2O(1)的晶体结构:三斜晶系,P-1空间群,晶胞参数a=0.7911(5)nm,b=1.2695(9)nm,c=1.5178(11)nm,α=104.448(13)o,β=102.383(13)o,γ=92.159(12)o,V=1.4352(17)nm3,Z=2.化合物1的不对称单元中包含两个晶体学独立的[H4BPDACH]4+阳离子,其中DACH环均采取类似的船式构象,但两个侧臂吡啶环分别采取顺势和反式排列.质子化NH基团和溶剂及阴离子之间存在多重氢键相互作用,这进一步稳定了此结构. The protonated perchlorate of a pyridyl-functionalized l,4-diazacycloheptane (DACH) compound was synthesized and characterized. The crystal structure of the title compound, H_4BPDACH·(ClO_4)_4·1.5H_2O (1) was determined by single-crystal X-ray diffraction analysis: crystallizing in triclinic crystal system, space group P-1 with (a=0.791 1(5) nm,) b=1.269 5(9) nm, c=1.517 8(11) nm, α=104.448(13)~o, β=102.383(13)~o, (γ=92.159(12)~o,) V=1.435 2(17) nm^3, Z=2. The asymmetric unit of compound 1 contains two crystallographically independent ^(4+) cations, in which the DACH rings are folded up into similar chair configuration, but two pendant arms are in different cis- and trans-arrangements, respectively. Multiple hydrogen bonds were observed between the protonated NH groups and the solvates/anions, which further stabilize this structure.
作者 郭建华 赵小军 杜淼
机构地区 天津师范大学化学与生命科学学院
出处 《天津师范大学学报（自然科学版）》 CAS 2005年第1期6-9,共4页 Journal of Tianjin Normal University：Natural Science Edition
基金 FinancialsupportfromtheNaturalScienceFundofTianjin(043604011)andTianjinNormalUniversity.
关键词 晶体结构 二氮中环化合物 构象 氢键 crystal structure diazamesocyclic compound configuration hydrogen bonds
分类号 O641 [理学—物理化学]
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参考文献10

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天津师范大学学报（自然科学版）
2005年 第1期

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