低价碳种的理论光电子能谱:碳烯类、酰类和碳二磷烷之间的A ~ 6 eV电离电位范围

IF 3.3 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Organic & Inorganic Au Pub Date : 2022-12-02 DOI:10.1021/acsorginorgau.2c00045

Abhik Ghosh*, and , Jeanet Conradie*,

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引用次数: 3

摘要

高质量密度泛函理论计算强调了中性低价碳化合物（包括卡宾、叶立德和零价碳化合物（碳），如碳二磷（CDPs）和碳二卡宾）的电离电势（IP）的近6eV范围。因此，预测CDP的绝热IP低至5.5±0.1 eV，比简单的磷和硫叶立德的绝热IP约低0.7–1.2 eV。相反，N-杂环卡宾的相应值为约8.0eV，而诸如二氯卡宾和二氟卡宾的简单单重态卡宾的对应值在约9.0eV至远高于11.0eV的范围内。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical Photoelectron Spectroscopy of Low-Valent Carbon Species: A ∼6 eV Range of Ionization Potentials among Carbenes, Ylides, and Carbodiphosphoranes

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Theoretical Photoelectron Spectroscopy of Low-Valent Carbon Species: A ∼6 eV Range of Ionization Potentials among Carbenes, Ylides, and Carbodiphosphoranes

High-quality density functional theory calculations underscore a nearly 6 eV range for the ionization potentials (IPs) of neutral, low-valent carbon compounds, including carbenes, ylides, and zero-valent carbon compounds (carbones) such as carbodiphosphoranes (CDPs) and carbodicarbenes. Thus, adiabatic IPs as low as 5.5 ± 0.1 eV are predicted for CDPs, which are about 0.7–1.2 eV lower than those of simple phosphorus and sulfur ylides. In contrast, the corresponding values for N-heterocyclic carbenes are about 8.0 eV while those for simple singlet carbenes such as dichlorocarbene and difluorocarbene range from about 9.0 eV to well over 11.0 eV.

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来源期刊

ACS Organic & Inorganic Au 有机化学、无机化学-

CiteScore

4.10

自引率

0.00%

发文量

期刊介绍： ACS Organic & Inorganic Au is an open access journal that publishes original experimental and theoretical/computational studies on organic organometallic inorganic crystal growth and engineering and organic process chemistry. Short letters comprehensive articles reviews and perspectives are welcome on topics that include:Organic chemistry Organometallic chemistry Inorganic Chemistry and Organic Process Chemistry.