GEOMETRY AND ELECTRONIC STRUCTURE OF (CO)3N1CH2. A MODEL TRANSITION METAL CARBENE

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The first application of nonempirical molecular electronic structure theory to a realistic transition metal carbene complex is reported. The system chosen was (CO){sub 3}NiCH{sub 2}, methylene (tricarbonyl) nickel(0). All studies were carried out at the self-consistent-field (SCF) level. A large and flexibly contracted basis set was chosen, labeled Ni(15s 11p 6d/11s 8p 3d); C,O(9s 5p/4s 2p); H(5s/3s). In addition, the importance of methylene carbon d functions was investigated. The critical predicted equilibrium geometrical parameters were R [Ni-C (methylene)]=1.83 {Angstrom}, {theta}(HCH)=108°. The sixfold barrier to rotation about the Ni-C (methylene) axis is small, ~o.2 kcal. The electronic structure of (CO){sub 3}NiCH{sub ... continued below

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33 p.

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Spangler, Dale; Wendoloski, John J.; Dupuis, Michel; Chen, Maynard M.L. & Schaefer III, Henry F. April 1, 1980.

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The first application of nonempirical molecular electronic structure theory to a realistic transition metal carbene complex is reported. The system chosen was (CO){sub 3}NiCH{sub 2}, methylene (tricarbonyl) nickel(0). All studies were carried out at the self-consistent-field (SCF) level. A large and flexibly contracted basis set was chosen, labeled Ni(15s 11p 6d/11s 8p 3d); C,O(9s 5p/4s 2p); H(5s/3s). In addition, the importance of methylene carbon d functions was investigated. The critical predicted equilibrium geometrical parameters were R [Ni-C (methylene)]=1.83 {Angstrom}, {theta}(HCH)=108°. The sixfold barrier to rotation about the Ni-C (methylene) axis is small, ~o.2 kcal. The electronic structure of (CO){sub 3}NiCH{sub 2} is discussed and compared with those of the "naked" complex NiCH{sub 2} and the stable Ni(CO){sub 4} molecule.

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33 p.

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  • Journal Name: Journal of the American Chemical Society

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  • Report No.: LBL-10650
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 1068166
  • Archival Resource Key: ark:/67531/metadc828463

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  • April 1, 1980

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  • May 19, 2016, 9:45 a.m.

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  • Nov. 7, 2016, 8:45 p.m.

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Spangler, Dale; Wendoloski, John J.; Dupuis, Michel; Chen, Maynard M.L. & Schaefer III, Henry F. GEOMETRY AND ELECTRONIC STRUCTURE OF (CO)3N1CH2. A MODEL TRANSITION METAL CARBENE, article, April 1, 1980; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc828463/: accessed September 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.