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Study of the [Cr(H 2 O) 5 NO] 2+ Complex via Density Functional Theory
Author(s) -
Cheng HsiuYao,
Chang Shyang
Publication year - 2005
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200500062
Subject(s) - chemistry , chromium , density functional theory , excitation , atomic physics , ground state , spin (aerodynamics) , analytical chemistry (journal) , computational chemistry , thermodynamics , physics , quantum mechanics , organic chemistry , chromatography
On the basis of density functional theory, the spin ground state of chromium‐nitrosyl complex [Cr(H 2 O) 5 NO] 2+ (S = 1/2) is studied via B3LYP hybrid method. Its vibrational frequencies, atomic charges, and spin densities are analyzed. The excitation energies are evaluated using the CIS method. Our calculated N‐O stretching frequency and excitation energies are in good agreement with the IR and UV‐vis data. The related Cr I (H 2 O) 6 + , Cr II (H 2 O) 6 2+ , and Cr III (H 2 O) 6 3+ complexes are employed as the reference compounds to determine the characteristics of the central Cr. Results indicate that the effective Cr oxidation state is close to Cr(I).