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

Abstract

This paper contains the molecular parameters, vibrational properties and some theoretical calculations of1,8-diaminooctane. Bond angles, bond lengths, vibrational properties, dipole moments, frontier molecularorbitals and molecular electrostatic potential of 1,8-diaminooctane were performed with using densityfunctional theory calculations with B3LYP/6-311++G(d,p) level of theory. Vibrational properties wereinterpreted with the by using scaled quantum mechanical force field. This study enables us to figure out thevibrational and structural properties and some electronic properties of the 1,8-diaminooctane by means ofthe theoretical and experimental studied methods.