Study of some properties of quinone derivatives from quantum chemical calculations

go back to reference Alparone, A.: Second harmonic generation, electrooptical pockels effect, and static first-order hyperpolarizabilities of 2, 2’-bithiophene conformers: an HF, MP2, and DFT theoretical investigation. Adv. Phys. Chem. 394697, 1–8 (2013)CrossRef Alparone, A.: Second harmonic generation, electrooptical pockels effect, and static first-order hyperpolarizabilities of 2, 2’-bithiophene conformers: an HF, MP2, and DFT theoretical investigation. Adv. Phys. Chem. 394697, 1–8 (2013)CrossRef

go back to reference Becke, A.D.: Density-functional thermochemistry; the role of exact exchange. J. Chem. Phys. 98(7), 5648–5652 (1993)ADSCrossRef Becke, A.D.: Density-functional thermochemistry; the role of exact exchange. J. Chem. Phys. 98(7), 5648–5652 (1993)ADSCrossRef

go back to reference Cai, Z., Gao, J., Li, X.: Synthesis and third-order optical nonlinearities of anthracenedione derivatives. Dyes Pigm. 74(2), 494–500 (2007)CrossRef Cai, Z., Gao, J., Li, X.: Synthesis and third-order optical nonlinearities of anthracenedione derivatives. Dyes Pigm. 74(2), 494–500 (2007)CrossRef

go back to reference Chuang, C.-I., Hsiao, Y.-N., Lin, S.-H., Chao, Y.-F.: Real-time measurement of photo-induced effects in 9,10-phenanthrenequinone-doped poly(methyl methacrylate) photopolymer by phase-modulated ellipsometry. Opt. Commun. 283, 3279–3283 (2010)ADSCrossRef Chuang, C.-I., Hsiao, Y.-N., Lin, S.-H., Chao, Y.-F.: Real-time measurement of photo-induced effects in 9,10-phenanthrenequinone-doped poly(methyl methacrylate) photopolymer by phase-modulated ellipsometry. Opt. Commun. 283, 3279–3283 (2010)ADSCrossRef

go back to reference de Gier, H.D., Rietberg, B.J., Broer, R., Havenith, R.W.A.: Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers. J. Comput. Theor. Chem. 1040–1041, 202–211 (2014)CrossRef de Gier, H.D., Rietberg, B.J., Broer, R., Havenith, R.W.A.: Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers. J. Comput. Theor. Chem. 1040–1041, 202–211 (2014)CrossRef

go back to reference Dewar, M.J.S., Thiel, W.: Ground states of molecules. 38. The MNDO method. Approximations and parameters. J. Am. Chem. Soc. 99, 4899–4907 (1977)CrossRef Dewar, M.J.S., Thiel, W.: Ground states of molecules. 38. The MNDO method. Approximations and parameters. J. Am. Chem. Soc. 99, 4899–4907 (1977)CrossRef

go back to reference Ejuh, G.W., Ndjaka, J.M.: AB Initio and DFT Study of the Properties of Pyrimethamine-Sulfadoxine: Ab Initio and DFT Study of Some Malaria Drugs. Lambert Academic Publishing, OmniScriptum GmbH &Co. KG, Heinrich Bocking-Str. 6–8, 66121, Saarbrucken, Deutschland/Germany. ISBN: 978-3-659-75046-5 (2015) Ejuh, G.W., Ndjaka, J.M.: AB Initio and DFT Study of the Properties of Pyrimethamine-Sulfadoxine: Ab Initio and DFT Study of Some Malaria Drugs. Lambert Academic Publishing, OmniScriptum GmbH &Co. KG, Heinrich Bocking-Str. 6–8, 66121, Saarbrucken, Deutschland/Germany. ISBN: 978-3-659-75046-5 (2015)

go back to reference Ejuh, G.W., Nouemo, S., Tchangnwa Nya, F., Ndjaka, J.M.B.: Computational determination of the electronic and nonlinear optical properties of the molecules 2-(4-aminophenyl) quinoline, 4-(4-aminophenyl) quinoline, anthracene, anthraquinone and phenanthrene. Mater. Lett. 178, 221–226 (2016a)CrossRef Ejuh, G.W., Nouemo, S., Tchangnwa Nya, F., Ndjaka, J.M.B.: Computational determination of the electronic and nonlinear optical properties of the molecules 2-(4-aminophenyl) quinoline, 4-(4-aminophenyl) quinoline, anthracene, anthraquinone and phenanthrene. Mater. Lett. 178, 221–226 (2016a)CrossRef

go back to reference Ejuh, G.W., Nouemo, S., Tchangnwa Nya, F., Ndjaka, J.M.B.: Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1, 4–bis (3-carboxyl-3-oxo-prop-1-enyl) benzene molecule. J. Iran. Chem. Soc. 13(11), 2039–2048 (2016b)CrossRef Ejuh, G.W., Nouemo, S., Tchangnwa Nya, F., Ndjaka, J.M.B.: Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1, 4–bis (3-carboxyl-3-oxo-prop-1-enyl) benzene molecule. J. Iran. Chem. Soc. 13(11), 2039–2048 (2016b)CrossRef

go back to reference Ejuh, G.W., Tchangnwa Nya, F., Yossa Kamsi, R.A., Ndjaka, J.M.B.: Investigation of the electronic, optoelectronics, linear and nonlinear optical properties of the molecules heptacene ([7]acene) (C30H18) and [7]acene doped with potassium atom (C30H9K9). Polymer Bull. 7497 (2017a) Ejuh, G.W., Tchangnwa Nya, F., Yossa Kamsi, R.A., Ndjaka, J.M.B.: Investigation of the electronic, optoelectronics, linear and nonlinear optical properties of the molecules heptacene ([7]acene) (C30H18) and [7]acene doped with potassium atom (C30H9K9). Polymer Bull. 7497 (2017a)

go back to reference Ejuh, G.W., Tchangnwa Nya, F., Ottou Abe, M.T., Fankam Jean-Basptiste, F., Ndjaka, J.M.B.: Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B–, 6N–, 3B3N– substituted C24H12 using RHF, B3LYP and wB97XD methods. Opt. Quant. Electron. 49(11), 382 (2017b). https://doi.org/10.1007/s11082-017-1221-2 CrossRef Ejuh, G.W., Tchangnwa Nya, F., Ottou Abe, M.T., Fankam Jean-Basptiste, F., Ndjaka, J.M.B.: Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B–, 6N–, 3B3N– substituted C₂₄H₁₂ using RHF, B3LYP and wB97XD methods. Opt. Quant. Electron. 49(11), 382 (2017b). https://​doi.​org/​10.​1007/​s11082-017-1221-2 CrossRef

go back to reference 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., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery Jr., J.A., Peralta, J.E., Ogliaro, F., Bearpark, M.J., Heyd, J., Brothers, E.N., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A.P., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, N.J., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, K.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J.: Gaussian 09, Revision C.01. Gaussian, Inc., Wallingford (2010) 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., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery Jr., J.A., Peralta, J.E., Ogliaro, F., Bearpark, M.J., Heyd, J., Brothers, E.N., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A.P., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, N.J., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, K.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J.: Gaussian 09, Revision C.01. Gaussian, Inc., Wallingford (2010)

go back to reference Fuks-Janczarek, I., Luc, J., Sahraoui, B., Dumur, F., Hudhomme, P., Berdowski, J., Kityk, I.V.: Third-order nonlinear optical figure of merits for conjugated TTF-quinone molecules. J. Phys. Chem. B 109(20), 10179–10183 (2005)CrossRef Fuks-Janczarek, I., Luc, J., Sahraoui, B., Dumur, F., Hudhomme, P., Berdowski, J., Kityk, I.V.: Third-order nonlinear optical figure of merits for conjugated TTF-quinone molecules. J. Phys. Chem. B 109(20), 10179–10183 (2005)CrossRef

go back to reference Geerlings, P., De Proft, F., Langenaeker, W.: Conceptual density functional theory. Chem. Rev. 103(5), 1793–1874 (2003)CrossRef Geerlings, P., De Proft, F., Langenaeker, W.: Conceptual density functional theory. Chem. Rev. 103(5), 1793–1874 (2003)CrossRef

go back to reference Gilman, A.G., Goodman, L.S., Gilman, A. (eds.): The Pharmacological Basis of Therapeutics. McMillan, New York (1980) Gilman, A.G., Goodman, L.S., Gilman, A. (eds.): The Pharmacological Basis of Therapeutics. McMillan, New York (1980)

go back to reference Guezguez, I., Ayadi, A., Ordon, K., Iliopoulos, K., Branzea, D.G., Migalska-Zalas, A., Makowska-Janusik, M., El-Ghayoury, A., Sahraoui, B.: Zinc induced a dramatic enhancement of the nonlinear optical properties of an azo-based iminopyridine ligand. J. Phys. Chem. C 118(14), 7545–7553 (2014)CrossRef Guezguez, I., Ayadi, A., Ordon, K., Iliopoulos, K., Branzea, D.G., Migalska-Zalas, A., Makowska-Janusik, M., El-Ghayoury, A., Sahraoui, B.: Zinc induced a dramatic enhancement of the nonlinear optical properties of an azo-based iminopyridine ligand. J. Phys. Chem. C 118(14), 7545–7553 (2014)CrossRef

go back to reference Hamit, A.: A review on nonlinear optical properties of donor-acceptor derivatives of naphthalene and azanaphthalene. Rev. Adv. Mater. Sci. 34, 79–87 (2014) Hamit, A.: A review on nonlinear optical properties of donor-acceptor derivatives of naphthalene and azanaphthalene. Rev. Adv. Mater. Sci. 34, 79–87 (2014)

go back to reference Hamit, A., Champane, B., Spassova, M.: Theoretical investigation on the polarizability and second hyperpolarizability of polysilole. Chem. Phys. Lett. 471, 111–115 (2009)ADSCrossRef Hamit, A., Champane, B., Spassova, M.: Theoretical investigation on the polarizability and second hyperpolarizability of polysilole. Chem. Phys. Lett. 471, 111–115 (2009)ADSCrossRef

go back to reference Hellwege, K.H., Hellwege, A.M.: Landolt-Bornstein, Atomic and Molecular Physics 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin (1976) Hellwege, K.H., Hellwege, A.M.: Landolt-Bornstein, Atomic and Molecular Physics 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin (1976)

go back to reference Henríquez-Román, J.H., Padilla-Campos, L., Páez, M.A., Zagal, J.H., María Rubio, A., Rangel, C.M., Costamagna, J., Cárdenas-Jirón, G.J.: The influence of aniline and its derivatives on the corrosion behaviour of copper in acid solution: a theoretical approach. J. Mol. Struct. 757, 1–7 (2005)CrossRef Henríquez-Román, J.H., Padilla-Campos, L., Páez, M.A., Zagal, J.H., María Rubio, A., Rangel, C.M., Costamagna, J., Cárdenas-Jirón, G.J.: The influence of aniline and its derivatives on the corrosion behaviour of copper in acid solution: a theoretical approach. J. Mol. Struct. 757, 1–7 (2005)CrossRef

go back to reference Herzberg, G.: Electronic Spectra and Electronic Structure of Polyatomic Molecules. Van Nostrand, New York (1966) Herzberg, G.: Electronic Spectra and Electronic Structure of Polyatomic Molecules. Van Nostrand, New York (1966)

go back to reference Iliopoulos, K., Guezguez, I., Kerasidou, A.P., El Ghayoury, A., Branzea, D., Nita, G., Avarvari, N., Belmabrouk, H., Couris, S., Sahraoui, B.: Effect of metal cation complexation on the nonlinear optical response of an electroactive bisiminopyridine ligand. Dyes Pigm. 101, 229–233 (2014)CrossRef Iliopoulos, K., Guezguez, I., Kerasidou, A.P., El Ghayoury, A., Branzea, D., Nita, G., Avarvari, N., Belmabrouk, H., Couris, S., Sahraoui, B.: Effect of metal cation complexation on the nonlinear optical response of an electroactive bisiminopyridine ligand. Dyes Pigm. 101, 229–233 (2014)CrossRef

go back to reference Islam, N., Pandith, A.H.: Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study. J. Mol. Model. 20(12), 2535 (2014)CrossRef Islam, N., Pandith, A.H.: Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study. J. Mol. Model. 20(12), 2535 (2014)CrossRef

go back to reference Jamal, M., Kamali Sarvestani, N., Yazdani, A., Reshak, A.H.: Mechanical and thermodynamical properties of hexagonal compounds at optimized lattice parameters from two-dimensional search of the equation of state. R. Soc. Chem. Adv. 4, 57903–57915 (2014) Jamal, M., Kamali Sarvestani, N., Yazdani, A., Reshak, A.H.: Mechanical and thermodynamical properties of hexagonal compounds at optimized lattice parameters from two-dimensional search of the equation of state. R. Soc. Chem. Adv. 4, 57903–57915 (2014)

go back to reference Janjua, M.R.S.A., Liu, C.-G., Guan, W., Zhuang, J., Muhammad, S., Yan, L.-K., Su, Z.-M.: Prediction of remarkably large second-order nonlinear optical properties of organoimido-substituted hexamolybdates. Phys. Chem. A 113(15), 3576–3587 (2009)CrossRef Janjua, M.R.S.A., Liu, C.-G., Guan, W., Zhuang, J., Muhammad, S., Yan, L.-K., Su, Z.-M.: Prediction of remarkably large second-order nonlinear optical properties of organoimido-substituted hexamolybdates. Phys. Chem. A 113(15), 3576–3587 (2009)CrossRef

go back to reference Lee, C., Yang, W., Parr, R.G.: Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37(2), 785–789 (1988)ADSCrossRef Lee, C., Yang, W., Parr, R.G.: Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37(2), 785–789 (1988)ADSCrossRef

go back to reference Linker, G.J., van Loosdrecht, P.H.M., van Duijnen, P., Broer, R.: Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)(2)PF6 crystal. Chem. Phys. Lett. 487, 220–225 (2010)ADSCrossRef Linker, G.J., van Loosdrecht, P.H.M., van Duijnen, P., Broer, R.: Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)(2)PF6 crystal. Chem. Phys. Lett. 487, 220–225 (2010)ADSCrossRef

go back to reference Marder, S.R., Beratan, D.N., Cheng, L.-T.: Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules. Science 252, 103–106 (1991)ADSCrossRef Marder, S.R., Beratan, D.N., Cheng, L.-T.: Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules. Science 252, 103–106 (1991)ADSCrossRef

go back to reference Marder, S.R., Perry, J.W., Bourhill, G., Gorman, C.B., Tiemann, B.G., Mansour, K.: Relation between bond-length alternation and second electronic hyperpolarizability of conjugated organic molecules. Science 261, 186–189 (1993)ADSCrossRef Marder, S.R., Perry, J.W., Bourhill, G., Gorman, C.B., Tiemann, B.G., Mansour, K.: Relation between bond-length alternation and second electronic hyperpolarizability of conjugated organic molecules. Science 261, 186–189 (1993)ADSCrossRef

go back to reference Marder, S.R., Gorman, C.B., Meyers, F., Perry, J.W., Bourhill, G., Bredas, J.-L., Pierce, B.M.: A unified description of linear and nonlinear polarization in organic polymethine dyes. Science 265, 632–635 (1994)ADSCrossRef Marder, S.R., Gorman, C.B., Meyers, F., Perry, J.W., Bourhill, G., Bredas, J.-L., Pierce, B.M.: A unified description of linear and nonlinear polarization in organic polymethine dyes. Science 265, 632–635 (1994)ADSCrossRef

go back to reference Martinez, J.I., Abad, E., Beltran, J.I., Flores, F., Ortega, J.: Barrier height formation in organic blends/metal interfaces: case of tetrathiafulvalene-tetracyanoquinodimethane/Au(111). J. Chem. Phys. 139(21), 214–706 (2013)CrossRef Martinez, J.I., Abad, E., Beltran, J.I., Flores, F., Ortega, J.: Barrier height formation in organic blends/metal interfaces: case of tetrathiafulvalene-tetracyanoquinodimethane/Au(111). J. Chem. Phys. 139(21), 214–706 (2013)CrossRef

go back to reference Meng, Q., Liu, Z., Huang, D., Zhang, C.: Crystal structure of 1-chloroanthraquinone. J. Chem. Cryst. 29(11), 1197–1199 (1999)CrossRef Meng, Q., Liu, Z., Huang, D., Zhang, C.: Crystal structure of 1-chloroanthraquinone. J. Chem. Cryst. 29(11), 1197–1199 (1999)CrossRef

go back to reference Meng, Q., Yan, W., Yu, M., Huang, D.: A study of third-order nonlinear optical properties for anthraquinone derivatives. Dyes Pigm. 56, 145–149 (2003)CrossRef Meng, Q., Yan, W., Yu, M., Huang, D.: A study of third-order nonlinear optical properties for anthraquinone derivatives. Dyes Pigm. 56, 145–149 (2003)CrossRef

go back to reference Mysliwiec, J., Sznitko, L., Bartkiewicz, S., Miniewicz, A., Essaidi, Z., Kajzar, F., Sahraoui, B.: Amplified spontaneous emission in the spiropyran-biopolymer based system. Appl. Phys. Lett. 94(24), 241106 (2009)ADSCrossRef Mysliwiec, J., Sznitko, L., Bartkiewicz, S., Miniewicz, A., Essaidi, Z., Kajzar, F., Sahraoui, B.: Amplified spontaneous emission in the spiropyran-biopolymer based system. Appl. Phys. Lett. 94(24), 241106 (2009)ADSCrossRef

go back to reference Nouemo, S., Ejuh, Geh W., Tchoffo, F., Ndjaka, J.M.B., Domngang, S.: Ab-initio study of optoelectric properties of the molecules pyrimethamine and sulfadoxine. J. King Saud Univ. 27(2), 349–355 (2015)CrossRef Nouemo, S., Ejuh, Geh W., Tchoffo, F., Ndjaka, J.M.B., Domngang, S.: Ab-initio study of optoelectric properties of the molecules pyrimethamine and sulfadoxine. J. King Saud Univ. 27(2), 349–355 (2015)CrossRef

go back to reference Pearson, R.G.: Absolute electronegativity and hardness: application to inorganic chemistry. Inorg. Chem. 27, 734–740 (1988)CrossRef Pearson, R.G.: Absolute electronegativity and hardness: application to inorganic chemistry. Inorg. Chem. 27, 734–740 (1988)CrossRef

go back to reference Perez, P., Contreras, R., Vela, A., Tapia, O.: Relationship between the electronic chemical potential and proton transfer barriers. Chem. Phys. Lett. 269, 419–427 (1997)ADSCrossRef Perez, P., Contreras, R., Vela, A., Tapia, O.: Relationship between the electronic chemical potential and proton transfer barriers. Chem. Phys. Lett. 269, 419–427 (1997)ADSCrossRef

go back to reference Pope, M., Swenberg, C.: Electronic Processes in Organic Crystals and Polymers, 2nd edn. Oxford University Press, New York (1999) Pope, M., Swenberg, C.: Electronic Processes in Organic Crystals and Polymers, 2nd edn. Oxford University Press, New York (1999)

go back to reference Remko, M., Remková, A., Broer, R.: Theoretical study of molecular structure and physicochemical properties of novel factor Xa inhibitors and dual factor Xa and factor IIa inhibitors. Molecules 21(2), 185 (2016)CrossRef Remko, M., Remková, A., Broer, R.: Theoretical study of molecular structure and physicochemical properties of novel factor Xa inhibitors and dual factor Xa and factor IIa inhibitors. Molecules 21(2), 185 (2016)CrossRef

go back to reference Reshak, A.H.: Fe2MnSixGe1−x: influence thermoelectric properties of varying the germanium content. R. Soc. Chem. Adv. 4, 39565–39571 (2014a) Reshak, A.H.: Fe₂MnSi_xGe_1−x: influence thermoelectric properties of varying the germanium content. R. Soc. Chem. Adv. 4, 39565–39571 (2014a)

go back to reference Reshak, A.H.: Thermoelectric properties for AA- and AB-stacking of a carbon nitride polymorph (C3N4). R. Soc. Chem. Adv. 4, 63137–63142 (2014b) Reshak, A.H.: Thermoelectric properties for AA- and AB-stacking of a carbon nitride polymorph (C₃N₄). R. Soc. Chem. Adv. 4, 63137–63142 (2014b)

go back to reference Reshak, A.H., Auluck, S.: Electronic and optical properties of chair-like and boat-like graphane. RSC Adv. 4, 37411–37418 (2014)CrossRef Reshak, A.H., Auluck, S.: Electronic and optical properties of chair-like and boat-like graphane. RSC Adv. 4, 37411–37418 (2014)CrossRef

go back to reference Reshak, A.H., Kamarudin, H., Kityk, I.V., Auluck, S.: Dispersion of linear, nonlinear optical susceptibilities and hyperpolarizability of C11H8N2O (o Methoxydicyanovinylbenzene) crystals. J. Phys. Chem. B 116(45), 13338–13343 (2012a)CrossRef Reshak, A.H., Kamarudin, H., Kityk, I.V., Auluck, S.: Dispersion of linear, nonlinear optical susceptibilities and hyperpolarizability of C₁₁H₈N₂O (o Methoxydicyanovinylbenzene) crystals. J. Phys. Chem. B 116(45), 13338–13343 (2012a)CrossRef

go back to reference Reshak, A.H., Kamarudin, H., Auluck, S.: Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability. J. Phys. Chem. B 116(15), 4677–4683 (2012b)CrossRef Reshak, A.H., Kamarudin, H., Auluck, S.: Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability. J. Phys. Chem. B 116(15), 4677–4683 (2012b)CrossRef

go back to reference Riahi, S., Eynollahi, S., Ganjali, M.R.: Calculation of standard electrode potential and study of solvent effect on electronic parameters of anthraquinone-1-carboxylic acid. Int. J. Electrochem. Sci. 4, 1128–1137 (2009a) Riahi, S., Eynollahi, S., Ganjali, M.R.: Calculation of standard electrode potential and study of solvent effect on electronic parameters of anthraquinone-1-carboxylic acid. Int. J. Electrochem. Sci. 4, 1128–1137 (2009a)

go back to reference Riahi, S., Eynollahi, S., Ganjali, M.R.: computational studies on anthraquinone-2-sulfonic acid, electrochemistry and electronic investigation. Int. J. Electrochem. Sci. 4, 1309–1318 (2009b) Riahi, S., Eynollahi, S., Ganjali, M.R.: computational studies on anthraquinone-2-sulfonic acid, electrochemistry and electronic investigation. Int. J. Electrochem. Sci. 4, 1309–1318 (2009b)

go back to reference Riahi, S., Eynollahi, S., Soleimani, S., Ganjali, M.R., Norouzi, P., Shiri, H.M.: Application of DFT method for determination of IR frequencies and electrochemical properties of 1,4-dihydroxy-9,10- anthraquinone-2-sulphonate. Int. J. Electrochem. Sci. 4, 1408–1418 (2009c) Riahi, S., Eynollahi, S., Soleimani, S., Ganjali, M.R., Norouzi, P., Shiri, H.M.: Application of DFT method for determination of IR frequencies and electrochemical properties of 1,4-dihydroxy-9,10- anthraquinone-2-sulphonate. Int. J. Electrochem. Sci. 4, 1408–1418 (2009c)

go back to reference Riley, K.E., Hobza, P.: Assement of MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonding and dispersion bound complexes. J. Phys. Chem. A 111(33), 8257–8263 (2007)CrossRef Riley, K.E., Hobza, P.: Assement of MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonding and dispersion bound complexes. J. Phys. Chem. A 111(33), 8257–8263 (2007)CrossRef

go back to reference Sahraoui, B., Sylla, M., Bourdin, J.P., Rivoire, G., Zaremba, J., Nguyen, T.T., Sallé, M.: Third-order nonlinear optical properties of ethylenic tetrathiafulvalene derivatives. J. Mod. Opt. 42(10), 2095–2107 (2007)ADSCrossRef Sahraoui, B., Sylla, M., Bourdin, J.P., Rivoire, G., Zaremba, J., Nguyen, T.T., Sallé, M.: Third-order nonlinear optical properties of ethylenic tetrathiafulvalene derivatives. J. Mod. Opt. 42(10), 2095–2107 (2007)ADSCrossRef

go back to reference Samoc, M., Prasad, P.N.: Dynamics of resonant third-order optical nonlinearity in perylene tetracarboxylic dianhydride studied by monitoring first- and second-order diffractions in subpicosecond degenerate four-wave mixing. J. Chem. Phys. 91(11), 6643 (1989)ADSCrossRef Samoc, M., Prasad, P.N.: Dynamics of resonant third-order optical nonlinearity in perylene tetracarboxylic dianhydride studied by monitoring first- and second-order diffractions in subpicosecond degenerate four-wave mixing. J. Chem. Phys. 91(11), 6643 (1989)ADSCrossRef

go back to reference Senet, P.: Chemical hardnesses of atoms and molecules from frontier orbitals. Chem. Phys. Lett. 275, 527–532 (1997)ADSCrossRef Senet, P.: Chemical hardnesses of atoms and molecules from frontier orbitals. Chem. Phys. Lett. 275, 527–532 (1997)ADSCrossRef

go back to reference Shamsipur, M., Siroueinejad, A., Hemmateenejad, B., Abbaspour, A., Sharghi, H., Alizadeh, K., Arshadi, S.: Cyclic voltammetric, computational, and quantitative structure-electrochemistry relationship studies of the reduction of several 9,10-anthraquinone derivatives. J. Electroanal. Chem. 600, 345–358 (2007)CrossRef Shamsipur, M., Siroueinejad, A., Hemmateenejad, B., Abbaspour, A., Sharghi, H., Alizadeh, K., Arshadi, S.: Cyclic voltammetric, computational, and quantitative structure-electrochemistry relationship studies of the reduction of several 9,10-anthraquinone derivatives. J. Electroanal. Chem. 600, 345–358 (2007)CrossRef

go back to reference Tchangnwa Nya, F., Ejuh, G.W., Ndjaka, J.M.B.: Theoretical study of optoelectronic and thermodynamic properties of molecule 4- [2- (2-N, N-dihydroxy amino thiophene) vinyl] benzanamine: influence of hydroxyl position. Mater. Lett. 202, 89–95 (2017)CrossRef Tchangnwa Nya, F., Ejuh, G.W., Ndjaka, J.M.B.: Theoretical study of optoelectronic and thermodynamic properties of molecule 4- [2- (2-N, N-dihydroxy amino thiophene) vinyl] benzanamine: influence of hydroxyl position. Mater. Lett. 202, 89–95 (2017)CrossRef

go back to reference Vosko, S.H., Wilk, L., Nusair, M.: Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 58(8), 1200–1211 (1980)ADSCrossRef Vosko, S.H., Wilk, L., Nusair, M.: Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 58(8), 1200–1211 (1980)ADSCrossRef

go back to reference Wiberg, K.B.: Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. J. Comput. Chem. 25, 1342–1346 (2004)CrossRef Wiberg, K.B.: Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. J. Comput. Chem. 25, 1342–1346 (2004)CrossRef

go back to reference Xia, H., Nogami, M.: Copper phthalocyanine bonding with gel and their optical properties. Opt. Mater. 15, 93–98 (2000)ADSCrossRef Xia, H., Nogami, M.: Copper phthalocyanine bonding with gel and their optical properties. Opt. Mater. 15, 93–98 (2000)ADSCrossRef

go back to reference Zafar, S., Khan, Z.H., Khan, M.S.: Experimental and theoretical investigations of nonlinear optical properties of 1,4-Diamino-9,10-Anthraquionone. Spectrochim. Acta A Mol. Biomol. Spectrosc. 114, 164–169 (2013)ADSCrossRef Zafar, S., Khan, Z.H., Khan, M.S.: Experimental and theoretical investigations of nonlinear optical properties of 1,4-Diamino-9,10-Anthraquionone. Spectrochim. Acta A Mol. Biomol. Spectrosc. 114, 164–169 (2013)ADSCrossRef