Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application

• Autorzy: Mohankumar V. , Karunagaran N. , Pandian M. Senthil , Ramasamy P.

Identyfikatory

DOI

10.2478/msp-2020-0046

• Języki publikacji: EN

Abstrakty

EN

The geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were calculated using B3LYP functional with 6-311++G(d,p) basis set. The calculated geometries are well matched with the experimental values. The Mullliken atomic charge analysis shows that the eventual charges are contained in the molecule. The NBO analysis explains the intramolecular charge transfer in the PHB molecule. The bonding features of the molecule were analyzed with the aid of Hirshfeld surface analysis. The frontier molecular orbital analysis showed the charge transfer obtained within the molecule. The calculated hyperpolarizability of the PHB molecule was 6.977E ^-30 esu and it was 8.9 times that of standard urea molecule.

Słowa kluczowe

EN

density functional theory; DFT; HOMO-LUMO; NLO; Hirshfeld surface

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2020
• Tom: Vol. 38, No. 3
• Strony: 386--393
• Opis fizyczny: Bibliogr. 38 poz., rys., tab.

Twórcy

autor

Mohankumar V.

• SSN Research Centre, SSN College of Engineering, Chennai - 603 110, Tamil Nadu, India

autor

Karunagaran N.

• Department of Physics, SRM Institute of Science and Technology, Ramapuram Campus, Bharathi Salai, Ramapuram, Chennai, TN, India

autor

Pandian M. Senthil

• SSN Research Centre, SSN College of Engineering, Chennai - 603 110, Tamil Nadu, India

autor

Ramasamy P.

• SSN Research Centre, SSN College of Engineering, Chennai - 603 110, Tamil Nadu, India

Bibliografia

• [1] ZYSS J., CHEMLA D.S., Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, New York, 1987.
• [2] ARUNA S., BHAGAVANNARAYANA G., PALANISAMY M., THOMAS P.C., VARGHESE B., SAGAYARAJ P., J. Cryst. Growth, 300 (2007), 403.
• [3] DMITRIEV V.G., GURZADYAN G.G., NIKOGOSYAN D.N., LOTSCH H.K.V., Handbook of Nonlinear Optical Crystals, Springer-Verlag, New York, 1999.
• [4] SUN Z.H., ZHANG L., XU D., WANG X.Q., LIU X.J., ZHANG G.H., Spectrochim. Acta A, 71 (2008), 663.
• [5] BOSSHARD C., SPREITER R., DEGIORGI L., GUNTERP., Phys. Rev. B, 66 (2002), 205107.1
• [6] SHAHAB S., FILIPPOVICH L., AHARODNIKOVA M.,ALMODARRESIYEH H.A., HAJIKOLAEE F.H., KUMARR., MASHAYEKHI M., J. Mol. Struct., 1134 (2017), 530.
• [7] SHAHAB S., SHEIKHI M., FILIPPOVICH L., ANATOL’EVICH D.E., YAHYAEI H., J. Mol. Struct., 1137 (2017), 335.
• [8] SHAHAB S., HAJIKOLAEE F.H., FILIPPOVICH L., DARROUDI M., LOIKO V.A., KUMAR R., BORZEHANDANI M.Y., Dyes Pigm., 129 (2016), 9.
• [9] SHAHAB S., ALMODARRESIYEH H.A., FILIPPOVICH L., HAJIKOLAEE F.H., KUMAR R., DARROUDI M., MASHAYEKHI M., J. Mol. Struct., 1119 (2016), 423.
• [10] SHEIKHI M., SHAHAB S., FILIPPOVICH L., YAHYAEI H., DIKUSAR E., KHALEGHIAN M., J. Mol. Struct., 1141 (2017), 703.
• [11] SHAHAB S., SHEIKHI M., FILIPPOVICH L., KUMAR R., DIKUSAR E., YAHYAEI H., KHALEGHIAN M., J. Mol. Struct., 1148 (2017), 134.
• [12] WU K., LIU C., MANG C., Opt. Mater., 29 (2007), 1129.
• [13] KOLEV T.M., YANCHEVA D.Y., STAMBOLIYSKA B.A., DIMITROV M.D., WORTMANN R., Chem. Phys., 348 (2008), 45.
• [14] VIJAYAKUMAR T., JOE I.H., NAIR C.P.R., JAYAKUMAR V.S., VAIDYAN V.K., JAYAKUMAR V.S., AIP Conference Proceedings, 2008.
• [15] ZHOU Y., MATSADIQ G., WU Y., XIAO J., CHENG J., Acta Crystallogr. Section E, 66 (2010), o485.
• [16] KARUNAGARAN N., RAMASAMY P., RAMASAMY R.P., Bull. Mater. Sci., 37 (6) (2014), 1461.
• [17] SOLANKI S.S.B., PERUMAL R.N., SUTHAN T., Materials Research Innovations, 2017, pp. 1–6.
• [18] THOMSON H.W., TORKINGTON P., J. Chem. Soc., (1945) 640.
• [19] RAVIKUMAR C., JOE I.H., JAYAKUMAR V.S., Chem. Phys. Lett., 460 (2008), 552.
• [20] FLEMING I., Frontier Orbitals and Organic Chemical Reactions, John Wiley and Sons, New York, 1976.
• [21] PEARSON R.G., Proc. Natl. Acad. Sci., 83 (1986), 8440.
• [22] TANAK H., AGAR A.A., BÜYÜKGÜNGÖR O., J. Mol. Struct., 1048 (2013), 41.
• [23] KRISHNAKUMAR V., BALACHANDRAN V., CHITHAMBARATHANU T., Spectrochim. Acta A, 62 (2005), 918.
• [24] NAGABALASUBRAMANIAN P.B., PERIANDY S., MOHAN S., Spectrochim. Acta A, 77 (2010), 150.
• [25] ZHANG R., DU B., SUN G., SUN Y.X., Spectrochim. Acta A, 75 (2010), 1115.
• [26] KLEINMAN D.A., Phys. Rev., 126 (1977), 1962.
• [27] SPACKMAN M.A., JAYATILAKA D., CrystEngComm, 11 (2009), 19.
• [28] KUMAR B.S., BABU K.R., Cryst. Res. Technol., 42 (2007), 607.
• [29] VIJAYAN N., BABU R.R., GUNASEKARAN M., GOPALAKRISHNAN R., RAMASAMY P., J. Cryst. Growth, 256 (2003), 174.
• [30] LAKSHMI K.U., RAMAMURTHI K., Cryst. Res. Technol., 40 (2005), 1165.
• [31] PANDIAN M.S., PATTANABOONMEE N., RAMASAMY P., MANYUM P., J. Cryst. Growth, 314 (2011), 207.
• [32] FRISCH M.J., TRUCKS G.W., SCHLEGEL H.B., SCUSERIA G.E., ROBB M.A., CHEESEMAN J.R., SCALMANI G., BARONE V., MENNUCCI B., PETERSSON G.A., Gaussian 09, Revision D. 01, Gaussian Inc., Wallingford CT, 2009.
• [33] BECKE A.D., J. Chem. Phys., 98 (1993), 5648.
• [34] PETERSSON G.A., BENNETT A., TENSFELDT T.G., AL-LAHAM M.A., SHIRLEY W.A., MANTZARIS J., J. Chem. Phys., 89 (1988), 2193.
• [35] PETERSSON G.A., AL-LAHAM M.A., J. Chem. Phys., 94 (1991), 6081.
• [36] DENNINGTON R., KEITH T., MILLAM J., GaussView, Version 5, Semichem Inc., Shawnee Mission KS, 2009.
• [37] GLENDENING E.D., BADENHOOP J.K., REED A.E., CARPENTER J.E., BOHMANN J.A., MORALES C.M., WEINHOLD F., NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, 001.
• [38] WOLFF S.K., GRIMWOOD D.J., MCKINNON J.J., TURNER M.J., JAYATILAKA D., SPACKMAN M.A., CrystalExplorer 3.1 (2013), University of Western Australia, Crawley, Western Australia, 2005 – 2013, http://hirshfeldsurface.net/CrystalExplorer.