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A density functional study of Fe(SINGLE BOND)N 2 , Fe(SINGLE BOND)N + 2 , and Fe(SINGLE BOND)N − 2
Author(s) -
Zacarías Angélica,
Torrens Hugo,
Castro Miguel
Publication year - 1997
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/(sici)1097-461x(1997)61:3<467::aid-qua13>3.0.co;2-6
Subject(s) - single bond , sextuple bond , bond length , chemistry , bond order , bond energy , bent bond , atom (system on chip) , bond strength , triple bond , density functional theory , electronegativity , crystallography , computational chemistry , molecule , double bond , crystal structure , organic chemistry , alkyl , adhesive , layer (electronics) , computer science , polymer chemistry , embedded system
The interaction of an iron atom with molecular nitrogen was studied using density functional theory. Calculations were of the all‐electron type and both conventional local and gradient‐dependent models were used. A ground state of linear structure was found for Fe(SINGLE BOND)N 2 , with 2 S + 1 = 3, whereas the triangular Fe(SINGLE BOND)N 2 geometry, of C 2v symmetry, was located 2.1 kcal/mol higher in energy, at least for the gradient‐dependent model. The reversed order was found using the conventional local approximation. In Fe(SINGLE BOND)N 2 , the N(SINGLE BOND)N bond is strongly perturbed by the iron atom: It has a bond order of 2.4, a vibrational frequency of 1886 cm −1 , and an equilibrium bond length of 1.16 Å: These values are 3.0, 2359 cm −1 , and 1.095 Å, respectively, for the free N 2 molecule. With the gradient‐dependent model and corrections for nonsphericity of the Fe atom, a very small binding energy, 8.8 kcal/mol, was calculated for Fe(SINGLE BOND)N 2 . Quartet ground states were found for both Fe(SINGLE BOND)N + 2 and Fe(SINGLE BOND)N − 2 . The adiabatic ionization potential, electron affinity, and electronegativity were also computed; the predicted values are 7.2, 1.22, and 4.2 eV, respectively. © 1997 John Wiley & Sons, Inc.