Bonding in Cationic MCH 2  +  (M=K–La, Hf–Rn): A Theoretical Study on Periodic Trends | Zendy

Zhang Xinhao | Zendy; Schwarz Helmut | Zendy

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Bonding in Cationic MCH 2 + (M=K–La, Hf–Rn): A Theoretical Study on Periodic Trends

Author(s) -

Zhang Xinhao,

Schwarz Helmut

Publication year - 2010

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201000567

Subject(s) - cationic polymerization , chemistry , bond dissociation energy , dissociation (chemistry) , crystallography , lanthanide , block (permutation group theory) , methylene , transition metal , computational chemistry , thermodynamics , physics , ion , mathematics , medicinal chemistry , combinatorics , polymer chemistry , organic chemistry , catalysis

DFT and CCSD(T) calculations have been performed to investigate the bonding situation of 54 cationic methylene complexes, MCH 2 + (M=K–La, Hf–Rn). A comparison of the computed results with experimentally and CBS‐QB3‐derived data demonstrates the reliability of B3LYP/def2‐QZVP with regard to the bond dissociation energies. Further, the bonding character of the MCH 2 + complexes is revealed by geometrical and molecular‐orbital (MO) analysis. The comparison of the periodic trends within the s‐, p‐, and d‐block MCH 2 + carbenes shows a pattern different for main‐group versus transition‐metal complexes. By combining this work with the recently reported trends for the f‐block lanthanide carbenes MCH 2 + , a systematic and comprehensive overview can be obtained.

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