Work

Optical Activities of Organic Crystals: Crystal Orbital Formulation of Anisotropic Gyration

Year: 2024

Type: article

Abstract: To describe the optical activities of crystals, gyration tensors are necessary for all wavelengths of incident light. To date, few studies on direct calculations of gyration tensors from Bloch states have been conducted. Herein, a practical procedure to obtain gyration tensors of organic crystals is presented using the crystal orbital method. The extended Hückel method was adopted to evaluate the gyration tensors, epitomizing the one-electron formulation. To confirm the validity of the formulation, the optical rotatory power of alanine and γ-glycine was examined. The reproduced profiles of the optical rotatory power were consistent with the results of recent experiments. This is a general formulation of the one-electron theory of optical activities for three-dimensional crystals. In principle, the optical rotatory strength tensor is not invariant with translation. For systems with small unit cells, however, the formalism is quasi-invariant with respect to translation. The quasi origin-independent formalism is sufficiently substantial to be applicable to modern crystal optics.

Source: Chirality

DOI: 10.1002/chir.23719

Author: Masashi Hatanaka

Institution: Tokyo Denki University

Language: English

Topic: Molecular spectroscopy and chirality

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funder: Japan Society for the Promotion of Science

Award: Theoretical studies on optical activities of helical polymers based on localized orbitals under the periodic boundary condition