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Chemical susceptibility of fullerenes in view of Hartree–Fock approach
Author(s) -
Sheka Elena F.
Publication year - 2007
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.21358
Subject(s) - fullerene , chemistry , hartree–fock method , diatomic molecule , molecule , valence electron , unpaired electron , chemical bond , covalent bond , computational chemistry , electron density , electron , valence (chemistry) , singlet state , atom (system on chip) , atomic physics , excited state , quantum mechanics , physics , organic chemistry , computer science , embedded system
Constituting a part of fullerenes odd electrons which are removed from the covalent bonding (Int J Quantum Chem, 2004, 100, 375), effectively unpaired electrons are posed by the singlet instability of the unrestricted Hartree–Fock SCF solution. The feature occurs to be of a particular importance leading to a quantitative description of atomically matched chemical susceptibility of the odd‐electron molecular species via the relevant electron density on atoms. A correct determination of the total number of effectively unpaired electrons N D and its partial density N DA is well provided by the UHF solution. The calculation procedure and the obtained results reliability are justified for a set of diatomic molecules and ethylene. Practically full identity of the distribution of both N DA values and independently calculated free valence over atoms of X 60 (X = C, Si) and C 70 molecules makes it possible to consider the N DA maps as chemical portraits of the fullerenes. The N DA value is offered to be a quantitative pointer of the atom chemical activity thus highlighting targets, which are the most favorable for addition reactions of any type. Basic grounds for a N DA ‐based computational synthesis of the fullerene derivatives are illustrated for initial steps of C 60 fluorination. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007