Journal of Computational Electronics

, Volume 12, Issue 3, pp 437–447 | Cite as

First principles investigations of geometric, electronic and optical properties of 5-aminotetrazole derivatives

  • Ayyaz Mahmood
  • Ahmad Irfan


Density functional theory (DFT) is an important computational technique to study and predict the properties of isolated molecules. It is now a leading method for electronic structure calculations in chemistry and solid state physics. In this paper, we have investigated the geometric, electronic and optical properties of six 5-aminotetrazole derivatives employing DFT. The ground state geometries were optimized at B3LYP/6-311G∗∗ and B3LYP/6-31G∗∗ level of theories. The density of states, HOMOs and LUMOs and absorption spectra of all the compounds under study have been computed and discussed. The HOMOs are delocalized on aminotetrazole moiety in all the compounds. A comprehensible intra charge transfer has been observed from aminotetrazole moiety to entire compounds. In the absorption spectra, the wavelength of maximum absorption for triplets in all the systems is red shifted relative to their corresponding singlet wavelengths of absorption maximum. The B3LYP/6-311G∗∗ level of theory is found to give better results than B3LYP/6-31G∗∗ level of theory, to reproduce previously reported experimental data. In most of the cases B3LYP/6-31G∗∗ level of theory overestimate more the bond lengths.


DFT Tetrazole Geometric and electronic properties Absorption spectra 



The authors are thankful to Prof. Dr. A.G. Al-Sehemi, King Khalid University to provide technical support. The support and facilities provided by King Khalid University to carry out the research work are greatly acknowledged. The authors are also thankful to Prof. Ricardo Luiz Longo, Federal University of Pernambuco for helpful discussions.

Supplementary material

10825_2013_452_MOESM1_ESM.doc (118 kb)
First principles investigations of geometric, electronic and optical properties of 5-aminotetrazole derivatives (DOC 118 kB)


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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  1. 1.Department of Fundamental ChemistryFederal University of PernambucoRecifeBrazil
  2. 2.Department of Chemistry, Faculty of ScienceKing Khalid UniversityAbhaSaudi Arabia

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