계산화학(Analyzing Electronic structure of small Organic Molecules using PySCF)

문서 내 토픽

1. Benzene

Benzene의 SCF 수렴 에너지(ESCF)는 -230.701489979138 Eh로 계산되었다. 이를 단위 환산하면 2625.4996394799 kJ/mol이다. Benzene의 normal mode 중 가장 큰 intensity 값을 갖는 것은 #5번 mode로 106.5300 km/mol이며, 이때 탄소 원자는 위쪽으로 약하게 움직이고 수소 원자는 아래쪽으로 크게 움직인다. #10번 mode의 intensity는 78.4280 km/mol로 두 번째로 크다.
2. Propadiene

Propadiene의 분자 구조와 관련된 정보는 제공되지 않았다.

Easy AI와 토픽 톺아보기

1. Benzene

Benzene is an aromatic hydrocarbon compound with the chemical formula C6H6. It is a colorless, flammable liquid with a sweet odor and is widely used in the chemical industry as a precursor to various other chemicals and products. Benzene is known for its unique hexagonal structure and the delocalization of its pi electrons, which gives it exceptional stability and reactivity. It is an important feedstock for the production of many other organic compounds, including phenol, aniline, and various plastics and rubbers. However, benzene is also recognized as a carcinogenic substance, and its use and exposure must be carefully controlled to protect human health and the environment. Overall, benzene is a versatile and important chemical that has played a significant role in the development of the modern chemical industry, but its potential risks must be carefully managed.
2. Propadiene

Propadiene, also known as allene, is a colorless, flammable gas with the chemical formula C3H4. It is a cyclic hydrocarbon compound that consists of three carbon atoms with two double bonds. Propadiene is an important intermediate in the production of various organic chemicals and is used in the synthesis of other compounds, such as propargyl alcohol and propargyl bromide. It is also used as a fuel additive and in the production of certain polymers. Propadiene is a highly reactive compound due to the presence of the two double bonds, which can undergo a variety of chemical reactions. Its unique structure and reactivity make it an interesting and valuable compound in the field of organic chemistry. However, like many other volatile organic compounds, propadiene must be handled with care due to its flammability and potential health and environmental impacts. Overall, propadiene is an important and versatile chemical that plays a significant role in the chemical industry.

주제 연관 토픽을 확인해 보세요!