Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach

Ayhan Üngördü

doi:10.17776/csj.405526

Research Article

Piridin Benzimidazol Türevlerinin NLO Özelliklerin İncelenmesi: Ab-Initio Yaklaşımı

Year 2018, Volume: 39 Issue: 1, 105 - 117, 16.03.2018

Ayhan Üngördü

https://doi.org/10.17776/csj.405526

Cited By: 1

Abstract

Piridin benzimidazol ve türevlerinin kuantum
kimyasal hesaplama analizleri, gaz fazında, HF/6-31+G(d) seviyesinde yapıldı.
Bu bileşiklerin geometrik parametreleri, IR spektrumları, ¹H- ve ¹³C-NMR spektrumları detaylı şekilde incelendi. Bu
analizlere ek olarak, lineer olmayan optik (NLO) özellikler ile ilgili kuantum
kimyasal parametreler de hesaplandı. Ayrıca, NLO özellikler üzerine sübstitüent
etkisi incelendi ve metil gruplarının NLO aktivitesini artırdığı bulundu.

Keywords

Piridin benzimidazole, NLO özellikler, Moleküler modelleme, Ab-initio çalışması, Sübstitüent etkisi

References

[1] Zyss J., Molecular Nonlinear Optics: Materials, Physics and Devices, Academic Press, Boston, 1993.
[2] McDonagh A.M., Humphrey M.G., Samoc M., Luther-Davies B., Organometallic complexes for nonlinear optics. 17.1 Synthesis, third-order optical nonlinearities, and two-photon absorption cross section of an alkynylruthenium dendrimer, Organometallics, 18 (1999) 5195-5197.
[3] Zhou X., Feng J.K., Ren A.M., One-and two-photon absorption properties of octupolar molecules with tetrahedral structure, Chemical physics letters, 403 (2005) 7-15.
[4] Ibersiene F., Hammoutene D., Boucekkine A., Katan C., Blanchard-Desce M., DFT study of NLO properties of boroxine based octupolar molecules, Journal of Molecular Structure: THEOCHEM, 866 (2008) 58-62
[5] Guidara S., Feki H., Abid Y., Structural, vibrational, NLO, MEP, NBO analysis and DFT calculation of bis 2, 5-dimethylanilinium sulfate, Journal of Molecular Structure, 1080 (2015) 176-187.
[6] Sayin K., Karakaş D., Structural, spectral, NLO and MEP analysis of the [MgO2Ti2(OPri)6], [MgO2Ti2(OPri)2(acac)4] and [MgO2Ti2(OPri)2(bzac)4] by DFT method, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 144 (2015) 176-182.
[7] Keypour H., Shayesteh M., Rezaeivala M., Sayin K., Dinuclear Cu(II) complexes of compartmental Schiff base ligands formed from unsymmetrical tripodal amines of varying arm lengths: Crystal structure of [Cu2L1](ClO4)2 and theoretical studies, Journal of Molecular Structure, 11112 (2016) 110-118.
[8] Sayin K., Kurtoglu N., Kose M., Karakas D., Kurtoglu M., Computational and experimental studies of 2-[(E)- hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers, Journal of Molecular Structure, 1119 (2016) 413-422.
[9] Singh R.K., Singh A.K., DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2, 4-dinitrophenylhydrazone, Journal of Molecular Structure, 129 (2017) 128-141.
[10] Resmi K.S., Haruna K., Mary Y.S., Panicker C.Y., Saleh T.A., Al-Saadi A.A., Van Alsenoy C., Conformational, NBO, NLO, HOMO-LUMO, NMR, electronic spectral study and molecular docking study of N,N-Dimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine,” Journal of Molecular Structure, 1112 (2016) 268-279.
[11] Wazzan N.A., Al-Qurashi O.S., Faidallah H.M., DFT/and TD-DFT/PCM calculations of molecular structure, spectroscopic characterization, NLO and NBO analyses of 4-(4-chlorophenyl) and 4-[4-(dimethylamino) phenyl]-2-oxo-1, 2, 5, 6-tetrahydrobenzo [h] quinoline-3-carbonitrile dyes, Journal of Molecular Liquids, 223 (2016) 29-47.
[12] Halim S.A., Ibrahim M.A., Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo [h] chromeno [2, 3-b][1, 6] naphthyridine-6 (5H), 8-dione (MBCND), Journal of Molecular Structure, 1130 (2017) 543-558.
[13] Moustafa H., Elshakre M.E., Elramly S., Electronic structure and nonlinear optical properties (NLO) of 2, 4-di-aryl-1, 5-benzothiazepine derivatives using DFT approach, Journal of Molecular Structure, 1136 (2017) 25-36.
[14] Xue D., Zhang S., Effect of hydrogen bonds on optical nonlinearities of inorganic crystals, Chemical physics letters, 301 (1999) 449-452.
[15] Xue D., Zhang S., Chemical bond analysis of the correlation between crystal structure and nonlinear optical properties of complex crystals, Physica B: Condensed Matter, 262 (1999) 78-83.
[16] Xue D., Ratajczak H., Effect of hydrogen bonds on physical properties of ammonium dihydrogenphosphate crystals, Journal of Molecular Structure: THEOCHEM, 716 (2005) 207-210.
[17] Latajka Z., Gajewski G., Barnes A.J., Xue D., Ratajczak H., Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 and ab initio studies, Journal of Molecular Structure, 928 (2009) 121-124.
[18] Prosser K.E., Chang S.W., Saraci F., Le P.H., Walsby C.J., Anticancer copper pyridine benzimidazole complexes: ROS generation, biomolecule interactions, and cytotoxicity, Journal of inorganic biochemistry, 167 (2017) 89-99.
[19] GaussView 5.0.8, Gaussian Inc., Wallingford, CT, USA, 2009.
[20] Gaussian 09, rev. D.01, Gaussian Inc., Wallingford, CT, USA, 2010.
[21] Perkin Elmer, 2016. ChemBioDraw Ultra Version (15.1.0.144), CambridgeSoft Waltham, MA, USA.
[22] Sayin K., Karakas D., Karakus N., Alagöz Sayin T., Zaim Z., Erkan Kariper S., Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach Polyhedron, 90 (2015) 139-46.