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

Year 2019, , 119 - 123, 22.03.2019

Akif Özbay , Aysun Gözütok

https://doi.org/10.18466/cbayarfbe.492861

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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