title: Qualitative analysis of the helical electronic energy of inherently chiral calix[4]arenes: an approach to effectively assign their absolute configuration.
abstract: For all microhelices on aromatic rings of inherently chiral calix[4]arene, an expression was derived from one approximation and one hypothesis on the basis of the electron-on-a-helix model of Tinoco and Woody as follows: 1/E = μ(H - KΔα2), where μ = 1 for the right-handed microhelix and μ = -1 for the left-handed microhelix; and H and K are constant and greater than zero. The expression correlates microhelical electronic energy (E) with the atom polarizability difference (Δα) on both microhelix ends, which intuitively and clearly shows the impact of helical substituent polarizability on helical electronic energy. The case analysis almost entirely proves that the qualitative analysis of the helical electronic energy of inherently chiral calix[4]arenes with the expression is scientific and can be used to effectively assign their absolute configuration.
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. zhengs0929@gmail.com.
authors.forename: Shuang
authors.initials: S
authors.lastname: Zheng
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. changmltmu@gmail.com.
authors.forename: Ming-Liang
authors.initials: ML
authors.lastname: Chang
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. zhoujing@tmu.edu.cn.
authors.forename: Jing
authors.initials: J
authors.lastname: Zhou
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. fujw@tmu.edu.cn.
authors.forename: Jing-Wei
authors.initials: JW
authors.lastname: Fu
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. zhangqingwei@tmu.edu.cn.
authors.forename: Qing-Wei
authors.initials: QW
authors.lastname: Zhang
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. lishaoyong@tijmu.edu.cn.
authors.forename: Shao-Yong
authors.initials: SY
authors.lastname: Li
authors.affiliation: Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Basic Medical Research Center, Tianjin Medical University, Tianjin 300070, China. qiaowei@tijmu.edu.cn.
authors.forename: Wei
authors.initials: W
authors.lastname: Qiao
authors.affiliation: MOE Laboratory of Bioinorganic and Synthetic Chemistry/KLGHEI of Environment and Energy Chemistry, State Key Laboratory of Optoelectronic Materials and Technologies, School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, China. liujunm@mail.sysu.edu.cn.
authors.forename: Jun-Min
authors.initials: JM
authors.lastname: Liu
mesh_terms: D047250:Calixarenes / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D010636:Phenols / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D010636:Phenols; C121325:calix(4)arene; D047250:Calixarenes