Electric absorption Spectrum of conjugated dye

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1. Huckel approximation

Huckel approximation은 π-전자 분자의 분자 궤도 에너지 결정을 위한 원자 궤도 분자 궤도법의 선형 결합이다. Huckel approximation는 π 분자 궤도의 에너지와 모양을 결정하는 데 사용된다. 각 탄소 원자에는 모든 π-결합을 포함하는 평면에 수직인 2py 궤도가 놓여있다. (C-C 및 C-H π-결합) 각각의 2py 궤도는 하나의 전자를 포함한다.
2. Butadiene

Butadiene은 4개의 π-전자를 가지고 있다. 바닥 상태에서 두 전자는 alpha +0.618 beta 의 에너지를 가지고, 다른 두 전자는 alpha +1.618 beta 의 에너지를 가진다. Absorption of radiation으로 인해 전자는 n=2(E= alpha +0.618 beta )상태에서 n=3(E= alpha +1.618 beta )상태로 전이한다.
3. 1-D box model

Butadiene의 전자는 길이가 L인 1-D box에서 움직이는 입자로 다뤄진다. box의 길이 L=2×135 pm (C=C bond) + 154pm (one C-C bond) = 424pm
4. Cyanine iodide

1,1-diethyl-4,4-cyanine iodide의 흡수 스펙트럼을 측정하였다. 질소를 포함하여 계산한 에너지 값이 질소를 제외하고 계산한 에너지 값보다 오차율이 더 적게 나타났다.
5. Carbocyanine iodide

1,1-diethyl-4,4-carbocyanine iodide의 흡수 스펙트럼을 측정하였다. 질소를 포함하여 계산한 에너지 값이 질소를 제외하고 계산한 에너지 값보다 오차율이 더 적게 나타났다.

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1. Huckel approximation

The Hückel approximation is a powerful tool in quantum chemistry that allows for the simplified calculation of the electronic structure of conjugated organic molecules. It is based on the assumption that the π-electrons in these molecules can be treated independently from the σ-electrons, and that the interactions between the π-electrons can be described using a simple Hamiltonian matrix. This approach has been widely used to predict the stability, reactivity, and electronic properties of a variety of organic compounds, including aromatic systems, heterocycles, and conjugated polymers. While the Hückel approximation is not as accurate as more sophisticated quantum mechanical methods, it provides a good balance between computational simplicity and predictive power, making it a valuable tool for both teaching and research in organic chemistry.
2. Butadiene

Butadiene is a simple yet important organic compound with a wide range of applications. As a conjugated diene, it is a key building block in the synthesis of many polymers, including synthetic rubber, polybutadiene, and styrene-butadiene copolymers. The electronic structure of butadiene has been extensively studied using the Hückel approximation, which has provided valuable insights into its reactivity and stability. Butadiene is also an important intermediate in the production of various fine chemicals and pharmaceuticals, and its chemistry has been the subject of numerous investigations in both academic and industrial settings. Overall, the study of butadiene and its derivatives continues to be an active area of research in organic and polymer chemistry, with important implications for materials science, energy, and sustainable development.
3. 1-D box model

The 1-D box model is a fundamental concept in quantum mechanics that describes the behavior of a particle confined to a one-dimensional potential well. This simple model provides a valuable framework for understanding the quantization of energy levels, the wave-like nature of particles, and the principles of quantum tunneling. While the 1-D box model is a highly idealized system, it serves as an important starting point for the study of more complex quantum mechanical systems, such as atoms, molecules, and solid-state materials. The insights gained from the 1-D box model have had a profound impact on our understanding of the quantum world, and its applications extend to fields as diverse as nanotechnology, semiconductor physics, and even the design of quantum computers. As such, the 1-D box model remains an essential tool in the education and research of quantum mechanics, providing a solid foundation for the exploration of more advanced topics in this dynamic and rapidly evolving field.
4. Cyanine iodide

Cyanine iodide is a class of organic dyes that have found widespread use in a variety of applications, including photography, optical data storage, and biomedical imaging. These compounds are characterized by their intense absorption and emission properties, which can be tuned by modifying the structure of the cyanine backbone and the nature of the counterion. The photophysical properties of cyanine iodides have been extensively studied, and their behavior has been rationalized using quantum mechanical models, such as the Hückel approximation. The ability to fine-tune the optical properties of cyanine iodides has made them valuable tools in the development of advanced materials and technologies, and ongoing research in this area continues to uncover new and exciting applications. As the field of organic electronics and photonics continues to evolve, the study of cyanine iodides and related dyes will likely play an increasingly important role in the design and development of innovative materials and devices.
5. Carbocyanine iodide

Carbocyanine iodides are a class of organic dyes that are closely related to the cyanine iodides, but with a more extended conjugated system. These compounds exhibit strong absorption and emission properties in the near-infrared (NIR) region of the electromagnetic spectrum, making them particularly useful for applications in areas such as bioimaging, photodynamic therapy, and optical data storage. The photophysical properties of carbocyanine iodides have been extensively studied, and their behavior can be understood using quantum mechanical models, including the Hückel approximation. The ability to tune the optical properties of these dyes by modifying their molecular structure has led to the development of a wide range of carbocyanine-based materials with diverse applications. As the field of organic optoelectronics continues to evolve, the study of carbocyanine iodides and related compounds will likely play an increasingly important role in the design and development of advanced materials and devices for a variety of cutting-edge technologies.

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