CH2 activation by naked Ni0 atom. A DFT study

Chang-Wei Hu; Hua-Qing Yang; Yao-Qiang Chen; Mao-Chu Gong; An-Min Tian; Ning-Bew Wong

doi:10.1016/j.theochem.2003.07.006

CH₂ activation by naked Ni⁰ atom. A DFT study

Chang-Wei Hu
, Hua-Qing Yang
, Yao-Qiang Chen
, Mao-Chu Gong
, An-Min Tian
, Ning-Bew Wong

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

2 Citations (Scopus)

Abstract

The reaction singlet potential energy curves of reactions Ni(d⁹ s¹ ³D) + CH₂(³B₁) → H₂ + NiC and Ni(d⁹ s¹ ³D) + CH ₂ (³B₁) → trans-HNiCH, and the electronic and geometric structures and vibrational frequencies of all intermediates and transition states in the reactions above have been studied at B3LYP/6-311 + G(2d,2p) and B3LYP/6-311++G(3df,2p) levels. The former reaction is predicted to be endothermic by about 32.9 kJ mol^-1, and the latter exothermic by about 65.9 kJ mol^-1. At low energy levels, the formation of trans-HNiCH would be the dominant process, while at high energy levels, the formation of H₂ + NiC would be the dominant process. © 2003 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	35-42
Journal	Journal of Molecular Structure: THEOCHEM
Volume	639
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2003.07.006
Publication status	Published - 3 Nov 2003

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

The authors are grateful for the financial support by the Key Project of National Fundamental Research and Development of China (973) (No. G1999022407), NNSF (No. 20243006), the Special Research Foundation of Doctoral Education of China (No. 2000061028) and the 2002 Award for Chinese Excellent Young Educator.

Research Keywords

B3LYP
CH2
Ni

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10.1016/j.theochem.2003.07.006

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Cite this

@article{ffa0e4e7ee5b4094ad28a2b53045e36a,

title = "CH2 activation by naked Ni0 atom. A DFT study",

abstract = "The reaction singlet potential energy curves of reactions Ni(d9 s1 3D) + CH2(3B1) → H2 + NiC and Ni(d9 s1 3D) + CH 2 (3B1) → trans-HNiCH, and the electronic and geometric structures and vibrational frequencies of all intermediates and transition states in the reactions above have been studied at B3LYP/6-311 + G(2d,2p) and B3LYP/6-311++G(3df,2p) levels. The former reaction is predicted to be endothermic by about 32.9 kJ mol-1, and the latter exothermic by about 65.9 kJ mol-1. At low energy levels, the formation of trans-HNiCH would be the dominant process, while at high energy levels, the formation of H2 + NiC would be the dominant process. {\textcopyright} 2003 Elsevier B.V. All rights reserved.",

keywords = "B3LYP, CH2, Ni",

author = "Chang-Wei Hu and Hua-Qing Yang and Yao-Qiang Chen and Mao-Chu Gong and An-Min Tian and Ning-Bew Wong",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2003",

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doi = "10.1016/j.theochem.2003.07.006",

language = "English",

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TY - JOUR

T1 - CH2 activation by naked Ni0 atom. A DFT study

AU - Hu, Chang-Wei

AU - Yang, Hua-Qing

AU - Chen, Yao-Qiang

AU - Gong, Mao-Chu

AU - Tian, An-Min

AU - Wong, Ning-Bew

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2003/11/3

Y1 - 2003/11/3

N2 - The reaction singlet potential energy curves of reactions Ni(d9 s1 3D) + CH2(3B1) → H2 + NiC and Ni(d9 s1 3D) + CH 2 (3B1) → trans-HNiCH, and the electronic and geometric structures and vibrational frequencies of all intermediates and transition states in the reactions above have been studied at B3LYP/6-311 + G(2d,2p) and B3LYP/6-311++G(3df,2p) levels. The former reaction is predicted to be endothermic by about 32.9 kJ mol-1, and the latter exothermic by about 65.9 kJ mol-1. At low energy levels, the formation of trans-HNiCH would be the dominant process, while at high energy levels, the formation of H2 + NiC would be the dominant process. © 2003 Elsevier B.V. All rights reserved.

AB - The reaction singlet potential energy curves of reactions Ni(d9 s1 3D) + CH2(3B1) → H2 + NiC and Ni(d9 s1 3D) + CH 2 (3B1) → trans-HNiCH, and the electronic and geometric structures and vibrational frequencies of all intermediates and transition states in the reactions above have been studied at B3LYP/6-311 + G(2d,2p) and B3LYP/6-311++G(3df,2p) levels. The former reaction is predicted to be endothermic by about 32.9 kJ mol-1, and the latter exothermic by about 65.9 kJ mol-1. At low energy levels, the formation of trans-HNiCH would be the dominant process, while at high energy levels, the formation of H2 + NiC would be the dominant process. © 2003 Elsevier B.V. All rights reserved.

KW - B3LYP

KW - CH2

KW - Ni

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U2 - 10.1016/j.theochem.2003.07.006

DO - 10.1016/j.theochem.2003.07.006

M3 - RGC 21 - Publication in refereed journal

SN - 0166-1280

VL - 639

SP - 35

EP - 42

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

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