A structural study on chiral poly(methacrylic acid) polymerized with chitosan templates

Sayama, Daisuke; Hatanaka, Masashi; Miyasaka, Makoto

doi:10.1016/j.molstruc.2023.136710

Cited by 1 publication

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“…In addition to asymmetric carbon atoms, the helical sense of helical compounds is vital as a chiral source. The synthesis of helical compounds has prompted the application of theoretical calculations to simulate (electronic) CD spectra, [17][18][19] and circularly polarized luminescence (CPL) spectra. 19 Since the 1970s, an empirical rule called the helicity rule in C 2 -symmetry molecules (C 2 rule) has been widely accepted in organic chemistry 20,21 : In right-handed helical systems, the sign of the Cotton effect is positive for the antisymmetric state (B state) and negative for the symmetric state (A state), and vice versa.…”

Section: Introductionmentioning

confidence: 99%

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Size dependence of optical activities in helical polymers

Hatanaka

2024

Chirality

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Chiroptical properties of helical polymers do not always align with the sum of the local contributions of their unit cells. This study investigates the discrepancy in optical rotatory strength between local and global structures using a right‐handed helical polyacetylene model. The chirality is examined through density functional theory (DFT) calculations. The analysis reveals that, at higher degrees of polymerization, the contribution of chirality from the helical strand generally surpasses the partial chirality from the local structure. The ratio of local contribution to total contribution is deduced within the framework of crystal orbital theory, and a numerical method using Wannier functions is presented for evaluation.

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