Ghosh Abhik, Conradie Jeanet
Department of Chemistry, University of Tromsø, Tromsø N-9037, Norway.
Department of Chemistry, University of the Free State, Bloemfontein 9300, Republic of South Africa.
ACS Org Inorg Au. 2022 Dec 2;3(2):92-95. doi: 10.1021/acsorginorgau.2c00045. eCollection 2023 Apr 5.
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 -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.
高质量的密度泛函理论计算结果表明，中性低价碳化合物（包括卡宾、叶立德以及零价碳化合物，如碳二磷烯（CDP）和碳二卡宾）的电离势（IP）范围接近6 eV。因此，预测碳二磷烯的绝热电离势低至5.5±0.1 eV，比简单的磷和硫叶立德的绝热电离势低约0.7 - 1.2 eV。相比之下，杂环卡宾的相应值约为8.0 eV，而二氯卡宾和二氟卡宾等简单单线态卡宾的相应值范围约为9.0 eV至超过11.0 eV。
