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

被引：6

作者：

Ghosh, Abhik ^{[1
]}

Conradie, Jeanet ^{[1
,2
]}

机构：

[1] Univ Tromso, Dept Chem, N-9037 Tromso, Norway

[2] Univ Free State, ZA-9300 Bloemfontein, South Africa

来源：

ACS ORGANIC & INORGANIC AU | 2023年 / 3卷 / 02期

基金：

新加坡国家研究基金会;

关键词：

carbene; ylide; carbodiphosphorane; carbodicarbene; carbone; FREE-BASE PORPHYRIN; ELECTRON-SPECTROSCOPY; APPROXIMATION; PERFORMANCE; CHEMISTRY; SPECTRUM; DESIGN; CHARGE;

D O I：

10.1021/acsorginorgau.2c00045

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：92 / 95

页数：4