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Molecular Single‐Bond Covalent Radii for Elements 1–118
Author(s) -
Pyykkö Pekka,
Atsumi Michiko
Publication year - 2008
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.200800987
Subject(s) - covalent bond , halide , chemistry , bond length , diatomic molecule , group (periodic table) , main group element , crystallography , single bond , transition metal , computational chemistry , atomic physics , molecule , physics , inorganic chemistry , organic chemistry , crystal structure , catalysis
A self‐consistent system of additive covalent radii, R (AB)= r (A) + r (B), is set up for the entire periodic table, Groups 1–18, Z =1–118. The primary bond lengths, R , are taken from experimental or theoretical data corresponding to chosen group valencies. All r (E) values are obtained from the same fit. Both E–E, E–H, and E–CH 3 data are incorporated for most elements, E. Many E–E′ data inside the same group are included. For the late main groups, the system is close to that of Pauling. For other elements it is close to the methyl‐based one of Suresh and Koga [ J. Phys. Chem. A 2001 , 105 , 5940] and its predecessors. For the diatomic alkalis MM′ and halides XX′, separate fits give a very high accuracy. These primary data are then absorbed with the rest. The most notable ex clusion are the transition‐metal halides and chalcogenides which are regarded as partial multiple bonds. Other anomalies include H 2 and F 2 . The standard deviation for the 410 included data points is 2.8 pm.