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A kinetic stability study of MN + 5 (MBe, Mg, Ca, Sr, and Ba)
Author(s) -
Zhao Jun Fang,
Li Qian Shu
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20017
Subject(s) - chemistry , kinetic energy , isomerization , metal , alkaline earth metal , dissociation (chemistry) , crystallography , atom (system on chip) , ring (chemistry) , transition metal , catalysis , physics , organic chemistry , quantum mechanics , biochemistry , computer science , embedded system
This work describes a structure and kinetic stability study of some complexes with the general formula MN + 5 , where M are the alkaline earth metal atoms, Be, Mg, Ca, Sr, and Ba. A complex (A) with two points of attachment to the N 5 ring is the most energetically favored for all metals considered here. Except for Be, structure (B) containing a mono‐coordinated metal atom is a transition state corresponding to the metal atom transfer around the N 5 ring. Pyramidal structure (C) is kinetically unstable with the low isomerization barrier height, ranging from 0.9 to 6.7 kcal/mol. The dissociation barrier heights for the lowest energy isomers (A) are predicted to be 1.2–18.7 kcal/mol (Be to Ba), indicating that kinetic stability increases from lighter to heavier metal atoms. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004