Matrix infrared spectroscopy of F2BMF and FBWF2 (M = Cr, Mo and W) complexes and quantum chemistry calculations

文献情報

出版日 2019-10-01

DOI 10.1039/C9CP04888J

インパクトファクター 3.676

著者

Bing Xu, Wenjing Li, Zhen Pu, Wenjie Yu, Tengfei Huang, Juanjuan Cheng, Xuefeng Wang

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要旨

Laser-ablated group 6 transition metal atoms react with BF3 to yield typical transition metal inserted complexes F2B-MF (M = Cr, Mo, and W) and terminal borylene complex FBWF2. These products are investigated by using infrared spectroscopy, isotopic substitution and theoretical frequency calculations. The inserted complexes F2B–MF (M = Cr, Mo, and W) were identified by antisymmetric and symmetric stretching modes of F–B–F. The FBWF2 molecule has a 11B–F (10B–F) stretching frequency at 1453.2 (1505.0) cm−1 and the triple bond between boron and tungsten is confirmed by EDA-NOCV calculations, CASSCF calculation and NBO analysis. Furthermore, the bonding for tungsten complexes is compared with that of molybdenum and chromium complexes, which reveals interesting differences in their chemistries.

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.

Matrix infrared spectroscopy of F2BMF and FBWF2 (M = Cr, Mo and W) complexes and quantum chemistry calculations

文献情報

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