Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)

文献情報

出版日 2021-08-03

DOI 10.1039/D1CP01592C

インパクトファクター 3.676

著者

Gerui Pei, Cong-Cong Shu, Mengyang Li, Zhong-Ming Sun, Tao Yang

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要旨

Density functional theory (DFT) calculations were employed to study the stabilities, electronic structures, and vibrational and bonding properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W). A D3h symmetry structure with singlet state was found to be the ground state and C–O stretching vibrational frequencies range from 1719 to 1766 cm−1, which are in excellent agreement with the experimental observations. The calculation results on bond dissociation energy for the CO loss revealed their stabilities. By employing energy decomposition analysis (EDA), the bonding nature between TM2− and (CO)5 was disclosed, in which the [TM(d)]2−→(CO)5 π backdonations contribute largely to the orbital interactions while σ donation from the lone pair of CO to metal contributes moderately. Compared with those in the isoelectronic neutral hexacarbonyls TM(CO)6, the π backdonations are obviously larger in [TM(CO)5]2− because there are two extra electrons in (n − 1)d AOs of the center transition metal.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)

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