Exploring the chemistry of divalent P(I) compounds: An insight from theory

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-04-20 DOI:10.1016/j.poly.2025.117561

Bijoy Ghosh , Sanchaita Rajkhowa , Bitupon Borthakur

引用次数: 0

Abstract

Density Functional Theory (DFT) calculations were employed to explore the fascinating electronic and ligand properties of a range of carbene-phosphinidene adducts. All the molecules feature varying degrees of double bond character between the phosphorus and central carbon atom of the carbene moiety. Moreover, inspection of molecular orbitals reveals the presence of two lone pairs (σ- and π-symmetry) concentrated at the phosphorus atom in all adducts thereby indicating double donation ability of all the carbene-phosphinidene adducts. Both proton affinity and complexation energy calculations indicate the dibasic nature of the carbene-phosphinidene adducts considered in this study.

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探索二价P(I)化合物的化学性质：来自理论的见解

采用密度泛函理论（DFT）计算探索了一系列碳-膦烯加合物的迷人电子和配体性质。所有的分子都具有不同程度的双键特征，在磷和碳烯部分的中心碳原子之间。此外，对分子轨道的检测表明，在所有加合物中，磷原子上都存在两个孤对（σ-和π-对称），从而表明所有碳-膦烯加合物都具有双重给能能力。质子亲和和络合能的计算都表明了本研究中考虑的碳-膦烯加合物的二元性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.