An investigation of molecular structures of sulfonylcalix[4]arene, mercaptosulfonylcalix[4]arene and aminosulfonylcalix[4]arene, their proton affinities and complexation

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• 作者：Banchob Wanno and Vithaya Ruangpornvisuti
• 关键词：Sulfonylcalix&#x5b ; 4&#x5d ; arene ; Mercaptosulfonylcalix&#x5b ; 4&#x5d ; arene ; Aminosulfonylcalix&#x5b ; 4&#x5d ; arene ; Proton affinity ; Conformer ; Zinc complex ; DFT
• 刊名：Journal of Molecular Structure
• 出版年：2006
• 出版时间：17 April 2006
• 年：2006
• 卷：787
• 期：1-3
• 页码：76-89
• 全文大小：1080 K

文摘

The geometrical structures of sulfonylcalix[4]arene, mercaptosulfonylcalix[4]arene, aminosulfonylcalix[4]arene, their complexes with zinc were obtained using density functional method at the B3LYP/6-31G(d) level of theory. The relative energies of the B3LYP/6-31G(d)-optimized structures were computed at the B3LYP/6-311G(d,p) level. The relative stabilities of the four typical conformers are in decreasing orders: partial cone>cone>1,2-alternate>1,3-alternate for sulfonylcalix[4]arene, 1,3-alternate>partial cone>1,2-alternate>cone for mercaptosulfonylcalix[4]arene and 1,3-alternate>partial cone>cone>1,2-alternate for aminosulfonylcalix[4]arene. Proton affinities of cone conformer of sulfonylcalix[4]arene, mercaptosulfonylcalix[4]arene and aminosulfonylcalix[4]arene were computed at B3LYP/6-31G(d) level of theory. The stability of zinc complexes of cone conformers of sulfonylcalix[4]arene derivatives is in decreasing order: mercaptosulfonylcalix[4]arene>sulfonylcalix[4]arene>aminosulfonylcalix[4]arene.