Structural differences in eight- and ten-membered heterocyclic tin compounds displaying transannular interactions O鈰疭n: An experimental and theoretical study

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• 作者：Diego Martí ; nez-Otero^a ; Benito Flores-Chá ; vez^b ; José ; G. Alvarado-Rodrí ; guez^a ; ^{jgar@uaeh.edu.mx} ; ^{josegalvarado@yahoo.com} ; Noemí ; Andrade-Ló ; pez^a ; Juliá ; n Cruz-Borbolla^a ; Thangarasu Pandiyan^b ; Vojtech Jancik^c ; Enrique Gonzá ; lez-Jimé ; nez^a ; Christiaan Jardinez^a
• 关键词：Organotin compounds ; Dithioligands ; Hypercoordinated compounds ; Non-bonded interactions ; DFT studies
• 刊名：Polyhedron
• 出版年：2012
• 期刊代码：87_02775387
• 类别：ch
• 出版时间：19 June, 2012
• 卷：40
• 期：1
• 页码：1-10
• 文件大小：986 K

摘要

Two series of heterocyclic tin compounds of general formula [(S{C₆H₃(CH₂)_nS}₂O)SnR¹R²] with different central ring sizes were prepared. The ten-membered series includes the compounds with n = 1 and R¹ = R² = Ph (5); R¹ = Cl, R² = Ph (6); R¹ = Cl, R² = n-Bu (7); R¹ = R² = Cl (8); the eight-membered series includes the compounds with n = 0 and R¹ = R² = Ph (10); R¹ = Cl, R² = n-Bu (11) and R¹ = R² = Cl (12). The compounds 5, 7, 8, 10, and 11 were investigated by single-crystal X-ray diffraction. The chloro compounds 7, 8, and 11 displayed a bipyramidal geometry at the tin atom with different degrees of distortion ranging from 57%to 62%. The diphenyl compounds 5 and 10 displayed a tetrahedral geometry at Sn. The conformation of the central ring in the ten-membered series is similar and is described as boat; the other series displayed two different conformations described as boat-chair and boat-boat. The possible conformers in the gas state of compounds 5, 7, 8, 10, 11, and 12 were investigated by MMFF, LSDA, BLYP, B3LYP, and M06 functionals using the DGDZVP and TZVP basis sets. The structural data of the total optimization agreed with the experimental results. The topological analysis indicated that bond critical points are present along the O鈰疭n direction in the compounds 7, 8, 11, and 12.