BOND LENGTH OF AZOLES CALCULATED BY USING DENSITY FUNCTIONAL THEORY(DFT) IMPLEMENTED IN THE CACHE SOFTWARE

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Abstract

This paper we discuss about bond length is a transferable property of a bond between atoms of fixed types, relatively independent of the rest of the molecule. The actual bond length between two atoms in a molecule depends on such factors as the orbital hybridization and the electronic and steric nature of the substituents. The bond length between C4-C5 in 1,2,3-triazole is 1.39 which is maximum. It means the electron negativity difference between these atoms will be minimum. The maximum bond length is found between C-C while minimum bond length is found N-H. Since bond length between N-H minimum therefore the electro negativity difference between atoms N-H will be maximum. The above trend of bond length has been also found in semi-empirical MINDO/3 calculation.

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