Geometries and properties of the heterobimetallic phosphido-bridged complex:
- Авторы: Wang J.1, Shi X.1, Cao W.2
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Учреждения:
- Xuzhou Institute of Technology
- State Key Laboratory of Chemical Engineering
- Выпуск: Том 57, № 5 (2016)
- Страницы: 1019-1023
- Раздел: Brief Communications
- URL: https://bakhtiniada.ru/0022-4766/article/view/160288
- DOI: https://doi.org/10.1134/S0022476616050231
- ID: 160288
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Аннотация
Geometries and properties of the
complex are investigated theoretically through HF and DFT methods. Computational results reveal that the most accurate structural parameters can be predicted at the B2PLYP/SDD level of theory. AIM and NBO analyses are performed to investigate the nature of the Mo–W and the metal-carbonyl interaction in . It is confirmed that there is a Mo–W bond and a semi-bridging carbonyl group in the complex. The formation of the Mo–W bond accompanies the dominant charge transfer interactions: BD(1)Mo1–W2 → BD*(1)Mo1–W2 and BD(2)Mo1–W2 → BD*(2)Mo1–W2. The real interaction between W and the CO ligand coordinated to molybdenum explains the observed IR ν(CO) band at 1876 cm–1 at room temperature and δ(13CO) at 218.69 ppm at 210 K.Ключевые слова
Об авторах
J. Wang
Xuzhou Institute of Technology
Автор, ответственный за переписку.
Email: whxb@edu.cn
Китай, Xuzhou
X. Shi
Xuzhou Institute of Technology
Email: whxb@edu.cn
Китай, Xuzhou
W. Cao
State Key Laboratory of Chemical Engineering
Email: whxb@edu.cn
Китай, Beijing
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