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|Title:||A quantum-chemical investigation on 3,4'-bi(4H-1,2,4-triazole)|
Ikizler, A Aykut
|Abstract:||The conformational analysis of 3,4¢-bi(4H-1,2,4-triazole) molecule has been performed using the semiempirical methods MNDO, AMI and PM3, and the stable conformations, the rotational barriers and geometric parameters have been determined. The total energies, heats of formation, dipole moments, ionization potentials, full atomic charges, energies of frontier molecular orbitals (EHOMO and ELUMO) and electron densities have been calculated and discussed, In order to determine the orientation centers of proton attacks at the 3,4' -bitriazole system, the molecular electrostatic potential (MESP) of the molecule has been also calculated, The conformational analyses of mono- and diprotonated species have also been performed by AM1 aand PM3 routes and their stable conformations determined. The proton affinity for the different nitrogens of the 3,4' -bitriazole molecule has been calculated using AM1 and PM3 methods and more basic centers have been determined. Furthermore, the complex formation ability of the molecule with metal cations is also discussed. The electronic properties of the complexes formed by Mg2+ and Fe2+ ions have been investigated using PM3 and ZINDO/1 methods, and the stabilities of these complexes are discussed.|
|Appears in Collections:||IJC-A Vol.35A(09) [September 1996]|
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