Combined Vibrational Spectroscopic and Quantum Chemical Investigations of 1,8-diaminooctane

Abstract

This paper contains the molecular parameters, vibrational properties and some theoretical calculations of 1,8-diaminooctane. Bond angles, bond lengths, vibrational properties, dipole moments, frontier molecular orbitals and molecular electrostatic potential of 1,8-diaminooctane were performed with using density functional theory calculations with B3LYP/6-311++G(d,p) level of theory. Vibrational properties were interpreted with the by using scaled quantum mechanical force field. This study enables us to figure out the vibrational and structural properties and some electronic properties of the 1,8-diaminooctane by means of the theoretical and experimental studied methods.

Keywords

• 1,8-diaminooctane,density functional theory,theoretical calculations,molecular electrostatic potential

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