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

Year 2019, Volume: 15 Issue: 1, 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

References

• 1. Chemical Entities of Biological Interest (ChEBI) UK, http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73112 (accessed at 01.06. 2018).
• 2. Sigma Aldrich Chemical Company, https://www.sigmaaldrich.com/catalog/product/aldrich/d22401?lang=en&region=TR (accessed at 01.06. 2018).
• 3. Kasap, E, Özbay, A. 1997. Infrared spectroscopic study of the Hofmann -daon-type clathrates : M( 1,8-diaminooctane)Ni(CN)4.G(M = Co, Ni or Cd ; G = Aromatic Guest Molecules). Journal of Inclusion Phenomena and Molecular Recognition in Chemistry; 28: 335-347.
• 4. Frisch, A, Dennington, RD, Keith, TA, Nielsen, AB, Holder, AJ. 2003. GaussView 3.0, Gaussian, Inc., Wallingford CT.
• 5. Frisch, MJ, Trucks, GW, Schlegel, HB, Scuseria GE, Robb, MA, Cheeseman, JR, Zakrzewski, VG, Montgomery, JA, Stratmann, Jr RE, Burant, JC, Dapprich, S, Milliam, JM, Daniels, AD, Kudin, KN, Strain, MC, Farkas, O, Tomasi, J, Barone, V, Cossi, M, Cammi, R, Mennucci, B, Pomelli, C, Adamo, C, Clifford, S, Ochterski, J, Petersson, GA, Ayala, PY, Cui, Q, Morokuma, K, Malick, DK, Rabuck, AD, Raghavachari, K, Foresman, JB, Cioslowski, J, Ortiz, JV, Baboul, AG, Stefanov, BB, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Gomperts, R, Martin, RL, Fox, DJ, Keith, T, Al-Laham, MA, Peng, CY, Nanayakkara, A, Challacombe, M, Gill, PMW, Johnson, B, Chen, W, Wong, MW, Andres, JL, Gonzalez, C, Head-Gordon, M, Replogle, ES, Pople, JA. Gaussian, Inc., Wallingford CT, 2004.
• 6. Scaling factor, https://cccbdb.nist.gov/vibscalejust.asp (accessed at 01.06. 2018).
• 7. Meng, XG, Lin, ZD. 2005. Catena- Poly[[tetraaquacadmium(II)-µ-hexane-1,6-diamine-κ2N:N’] terephthalate dihydrate]. Acta Crystallographica E; 61: 263-264.
• 8. Pulay, P, Baker, J, Wolinski, K. 2013. Green Acres Road Suite A Fayettevile, Arkansas, 72703, USA.
• 9. Spire, A, Barthes, M, Kellouai, H, De Nunzio G. 2000. Far-infrared spectra of acetanilide. Physica D:Nonlinear Phenomena; 137: 392 – 396.
• 10. Panicker, CY, Varghese, HT, Thansani, T. 2009. Spectroscopic studies and Hartree-Fock ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid-C16H18ClN3O. Turkish Journal of Chemistry; 33: 633 – 646. 11. Sajan, D, Binoy, J, Pradeep, B, Venkatakrishnan, K, Kartha, VB, Joe, IH, Jayakumar, VS. 2004. NIR-FT Raman and infrared spectra and ab initio computations of glycinium oxalate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 60: 173–180.
• 12. Thilagavathi, G, Arivazhagan, M. 2010. Density functional theory calculation and vibrational spectroscopy study of 2-amino-4,6-dimethyl pyrimidine (ADMP). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 79: 389 – 395.
• 13. Shanmugam, R, Sathyanarayana, D. 1984. Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 40: 757 – 761.
• 14. Tesch, MF, Golnak, R, Ehrhard, F, Schön, D, Xiao, J, Atak K, Bande, A, Aziz, EF. 2016. Analysis of the Electronic structure of aqueous urea and its derivatives: a systematic soft X-Ray-TD-DFT approach. Chemistry; 22: 12040.