Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide

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8 Citations (Scopus)

Abstract

Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.

Original languageEnglish
Pages (from-to)379-384
Number of pages6
JournalEuropean Physical Journal D
Volume39
Issue number3
DOIs
Publication statusPublished - Sep 2006

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