Abstract
Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C13H11N3O4) crystal are theoretically investigated. Calculations are performed with local density approximation, generalized gradient approximation, the Engel–Vosko generalized gradient approximation, and modified Becke–Johnson potential. We present the results of the total and partial (C, N, O, H atoms) density of states. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane, which gives better insight picture of chemical bonding were calculated to understand the effect of hydrogen bonding on the crystal structure of 2,4-DHNP.
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Reshak AH, Stys D, Auluck S, Kityk IV (2010) PCCP 12:2975
Reshak AH, Kamarudin H, Auluck S, Minofar B, Kityk IV (2011) Appl Phys Lett 98:201903
Wojciechowski A, Kityk IV, Reshak AH, Miedzinski R, Ozga K, Berdowski J, Tylczyński Z (2010) Mater Lett 64:1957
Reshak AH, Stys D, Auluck S, Kityk IV, Kamarudin H (2011) Mater Chem Phys 130:458
Reshak AH, Stys D, Auluck S, Kityk IV (2010) J Phys Chem B 114:1815
Reshak AH, Stys D, Auluck S, Kityk IV (2011) PCCP 13:2945
Reshak AH, Auluck S, Stys D, Kityk IV, Kamarudin H, Berdowski J, Tylczynski Z (2011) J Mater Chem 21:17219
Kwon OP, Jazbinsek M, Seo JI, Choi EY, Yun H, Brunner FDJ, Lee YS, Günter P (2009) J Chem Phys 130:134708
Blaha P, Schwarz K, Madsen GKH, Kvasnicka D, Luitz J (2001) WIEN2K, “an Augmented Plane Wave + Local orbitals program for calculating crystal properties”. Karlheinz Schwarz Techn, Universitat Wien, Vienna. ISBN 3-9501031-1-2
Hohenberg P, Kohn W (1964) Phys Rev B 136:864
Ceperley DM, Ader BI (1980) Phys Rev Lett 45:566
Perdew JP, Zunger A (1973) Phys Rev B 8:4822
Perdew JP, Burke S, Ernzerhof M (1996) Phys Rev Lett 77:3865
Engel E, Vosko SH (1993) Phys Rev B 47:13164
Tran F, Blaha P (2009) Phys Rev Lett 102:226401
Bures F, Cermakova H, Kulhanek J, Ludwig M, Mikysek T, Ruzicka A (2012) Eur J Org Chem 2012(3):529
Schafer J, Scheurer M, Speiser B, Kuznik W (2012) Spectrochim Acta A Mol Biomol Spectrosc 95A:193
Desiraju GR (2002) Acc Chem Res 35:565
Aakeroy CB, Seddon KR (1993) Chem Soc Rev 22:397
Saha BK, Nangia A, Jaskolski M (2005) Cryst Eng Comm 7:355
Russell VA, Etter MC, Ward MD (1994) J Am Chem Soc 116:1941
Huang KS, Britton D, Etter MC, Byrn SR (1995) J Mater Chem 5:379
Panunto TW, Urbanczyk-Lipkowska Z, Johnson R, Etter MC (1987) J Am Chem Soc 109:7786
Custelcean R (2008) Chem Commun (Cambridge) 295
Yin Z, Li Z (2006) Tetrahedron Lett 47:7875
Acknowledgements
This study was supported from the institutional research concept of the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), the grant No. 152/2010/Z of the Grant Agency of the University of South Bohemia. The School of Materials Engineering, University Malaysia Perlis (UniMAP), Perlis, Malaysia. SA would like to thank NPL for financial assistance.
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Reshak, A.H., Kamarudin, H. & Auluck, S. Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4). J Mater Sci 48, 3805–3811 (2013). https://doi.org/10.1007/s10853-013-7181-4
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DOI: https://doi.org/10.1007/s10853-013-7181-4