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★声明：本文仅代表个人观点，笔者学识有限，资料整理过程中难免存在疏漏谬误，请不吝指正。 异丁基锂晶体结构 ★信源★ Martin U. Schmidt课题组在期刊《化学通讯》（Chemical Communications）报道了异丁基锂晶体结构，论文为“Chem. Commun. 2018, 54, 10734–10737. DOI [1]: 10.1039/c8cc05918g.” ★基本信息★ 中文名称：异丁基锂 英文名称：iso-butyllithium 化学简式：LiCH2iPr或LiCH2CH(CH3)2 简写形式：iBuLi或LiiBu CAS：920-36-5 CCDC [2]：1540480, 1568542 DOI：10.5517/ccdc.csd.cc1npzx7, 10.5517/ccdc.csd.cc1pn64p 1H NMR (300 MHz, C6D6): δ/ ppm = 1.63 (m, J = 6.3 Hz, 1H, CH), 1.9 (d, J = 6.3 Hz, 6H, CH3),–0.79 (d, J = 6.8 Hz, 2H, Li-CH2). 13C NMR (75 MHz, C6D6): δ/ ppm = 30.0, 29.5, 27.4 (br). 7Li NMR (117 MHz, C6D6):δ / ppm = 2.37 (s). ★晶体培养★ 购置的异丁基锂（16% inheptane）浓缩至2.3 mol·L–1，将其加入少量正戊烷（n-pentane, CAS: 109-66-0）中，真空干燥，然后升华（70–75 ℃, 3·10–3 mbr, 2 h）得到无色晶体。 ★晶体结构★ 其结构示意图如图1所示（由ChemBioDraw [3]绘制），其晶体结构图如图2所示（由Diamond[4]绘制）。晶体结构表明异丁基锂是一个六聚体，六个金属锂构成一个八面体，该八面体的六个面上各有一个异丁基，异丁基的亚甲基碳桥联三个锂金属，因此其结构式可写为[Li(μ3-η1:η1:η1-iBu)]6，如果不写异丁基与金属之间的键合模式，则可写为[LiiBu]6。 ▲图1 异丁基锂结构示意图 ▲图2 异丁基锂晶体结构图（球棍模型） 论文和晶体数据可从期刊主页下载，也可以从以下链接下载： 提取码: nuiu 参考文献 [1] (a)International Organization for Standardization (2012). ISO 26324:2012. Information and Documentation – DigitalObject Identifier System. http://www.iso.org/iso/catalogue_detail.htm?csnumber=43506. (b) McDonald J. D.;Levine-Clark, M. Encyclopedia of Libraryand Information Sciences. Fourth Edition, CRC Press, 2017. DOI: 10.1081/e-elis4. (c) Liu, J. Digital ObjectIdentifier (DOI) and DOI Services: An Overview. Libri 2021, 71, 349‒360. DOI:10.1515/libri-2020-0018. (d) International Organization forStandardization (2022). ISO 26324:2022. Informationand Documentation – Digital Object Identifier System. https://www.iso.org/standard/81599.html[2] (a)Allen, F. H. The Cambridge Structural Database: A Quarter of a Million CrystalStructures and Rising. Acta Cryst. 2002, B58, 380–388. DOI:10.1107/S0108768102003890. (b) Groom, C. R.; Bruno, I. J.; Lightfoot, M.P.; Ward, S. C. The Cambridge Structural Database. Acta Cryst. 2016, B72, 171–179. DOI:10.1107/S2052520616003954. (c) Mitchell, J.; Robertson, J. H.; Raithby,P. R. Cambridge Crystallographic Data Centre (CCDC). Comprehensive Coordination Chemistry III 2021, 413–437. [3] (a)Klein, F. M. CS ChemDraw Pro,1 Version 3.1 for Windows. J. Chem. Inf. Comput. Sci. 1995, 35, 166–167. DOI: 10.1021/ci00023a026. (b)Cousins, K. R. ChemDraw 6.0 Ultra CambridgeSoft Corporation, 100 Cambridge ParkDrive, Cambridge, MA 02140. http://www.camsoft.com. Commercial Price: $1395.Academic Price: $699. J. Am. Chem. Soc. 2000, 122, 10257–10258. DOI: 10.1021/ja0047572.(c) Buntrock, R. E. ChemOffice Ultra 7.0. J. Chem. Inf. Comput. Sci. 2002, 42, 1505–1506. DOI: 10.1021/ci025575p. (d) Li, Z.; Wan, H.; Shi, Y.;Ouyang, P. Personal Experience with Four Kinds of Chemical Structure DrawingSoftware: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch. J. Chem. Inf. Comput. Sci. 2004, 44, 1886–1890. DOI: 10.1021/ci049794h.(e) Mendelsohn, L. D. ChemDraw8 Ultra, Windows and Macintosh Versions. J. Chem. Inf. Comput. Sci. 2004, 44, 2225–2226. DOI: 10.1021/ci040123t. (f) Cousins, K. R. ChemDrawUltra 9.0. CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. See Web site for pricing options. J. Am. Chem. Soc. 2005, 127, 4115–4116. DOI:10.1021/ja0410237. (g) Zielesny, A. Chemistry Software PackageChemOffice Ultra 2005. J. Chem. Inf.Model. 2005, 45, 1474–1477. DOI:10.1021/ci050273j. (h) Mills, N. ChemDraw Ultra 10.0 CambridgeSoft, 100CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. CommercialPrice: $1910 for download, $2150 for CD-ROM; Academic Price: $710 fordownload, $800 for CD-ROM. J. Am. Chem. Soc. 2006, 128, 13649–13650. DOI: 10.1021/ja0697875. (i) Kerwin, S. M.ChemBioOffice Ultra 2010 Suite. J. Am. Chem. Soc. 2010, 132, 2466–2467. DOI: 10.1021/ja1005306. (j) Milne, G. W. A. SoftwareReview of ChemBioDraw 12.0. J. Chem. Inf.Model. 2010, 50, 2053. DOI:10.1021/ci100385n. (k) Narayanaswamy, V. K.; Rissdörfer, M.; Odhav, B.Review on CambridgeSoft ChemBioDraw Ultra 13.0v. Int. J. Theor. Appl. Sci. 2013, 5, 43–49. [4] Brandenburg,K.; Putz, H. DIAMOND – Visual Crystal Structure Information System.Ver. 4.6.1; Crystal Impact: Bonn, Germany, 2019.
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