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| - Conformational Analysis of [12]aneN4 (1,4,7,10-Tetraazacyclododecane) and [14]aneN4(1,4,8,11-Tetraazacyclotetradecane) Using Molecular Mechanics and ab Initio Methods
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| - The macrocyclic polyamines [12]aneN4 and [14]aneN4 have been investigated using molecular mechanics(MM3) and ab initio quantum chemical methods. Molecular mechanics conformational searching was performedusing two schemes, and the lowest energy minima were submitted to HF/6-31G** ab initio calculations.Differences between molecular mechanics and ab initio results are discussed, with emphasis on intramolecularinteractions, most notably intramolecular hydrogen bonding and electrostatic interactions. MM3 gives structuresthat agree well with the ab initio structures but is unable to reproduce subtle effects governing the ab initioenergetic order of rotamers. Basis set dependence and influence of electron correlation is also investigatedfor [12]aneN4.
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