Spectroscopic and structural study of adsorption of benzene on silver using DFT

Zurück zum Zitat Goel, S., Velizhanin, K.A., Piryatinski, A., Tretiak, S., Ivanov, S.A.: DFT study of ligand binding to small gold clusters. J. Phys. Chem. Lett. 1, 927–931 (2010)CrossRef Goel, S., Velizhanin, K.A., Piryatinski, A., Tretiak, S., Ivanov, S.A.: DFT study of ligand binding to small gold clusters. J. Phys. Chem. Lett. 1, 927–931 (2010)CrossRef

Zurück zum Zitat Arcisauskaite, V., Kongsted, J., Hansen, T., Mikkelsen, K.: Charge transfer excitation energies in pyridine-silver complexes studied by QM/MM methods. Chem. Phys. Lett. 470, 285–288 (2009)CrossRef Arcisauskaite, V., Kongsted, J., Hansen, T., Mikkelsen, K.: Charge transfer excitation energies in pyridine-silver complexes studied by QM/MM methods. Chem. Phys. Lett. 470, 285–288 (2009)CrossRef

Zurück zum Zitat Ma, W., Fang, Y.: Experimental (SERS) and theoretical (DFT) studies on the adsorption of p-, m-, and o-nitroaniline on gold nanoparticles. J. Colloid Interface Sci. 303, 1–8 (2006)CrossRef Ma, W., Fang, Y.: Experimental (SERS) and theoretical (DFT) studies on the adsorption of p-, m-, and o-nitroaniline on gold nanoparticles. J. Colloid Interface Sci. 303, 1–8 (2006)CrossRef

Zurück zum Zitat Jing, C., Fang, Y.: Experimental (SERS) and theoretical (DFT) studies on the adsorption behaviors of L-cysteine on gold/silver nanoparticles. Chem. Phys. 332, 27–32 (2007)CrossRef Jing, C., Fang, Y.: Experimental (SERS) and theoretical (DFT) studies on the adsorption behaviors of L-cysteine on gold/silver nanoparticles. Chem. Phys. 332, 27–32 (2007)CrossRef

Zurück zum Zitat Tao, Z., Fang, Y.: An experimental and theoretical study on the adsorption behaviors of MHBA ions on silver nano-particles. J. Mol. Struct. 797, 40–43 (2006)CrossRef Tao, Z., Fang, Y.: An experimental and theoretical study on the adsorption behaviors of MHBA ions on silver nano-particles. J. Mol. Struct. 797, 40–43 (2006)CrossRef

Zurück zum Zitat Choudhury, J., Sarkar, J., De, R., Ghosh, M., Talapatra, G.B.: Adsorption of 2-amino-6-methylbenzothiazole on colloidal silver particles: quantum chemical calculations and surface enhanced Raman scattering study. Chem. Phys. 330, 172–183 (2006)CrossRef Choudhury, J., Sarkar, J., De, R., Ghosh, M., Talapatra, G.B.: Adsorption of 2-amino-6-methylbenzothiazole on colloidal silver particles: quantum chemical calculations and surface enhanced Raman scattering study. Chem. Phys. 330, 172–183 (2006)CrossRef

Zurück zum Zitat Zhao, X., Fang, Y., Yan, B., Gao, H.: Raman experimental and DFT theoretical studies on the adsorption behavior of MHBA on silver nanoparticles. J. Mol. Struct. 998, 49–52 (2011)CrossRef Zhao, X., Fang, Y., Yan, B., Gao, H.: Raman experimental and DFT theoretical studies on the adsorption behavior of MHBA on silver nanoparticles. J. Mol. Struct. 998, 49–52 (2011)CrossRef

Zurück zum Zitat Zhao, L., Jensen, L., Schatz, G.C.: Pyridine-Ag20 cluster: a model system for studying surface-enhanced raman scattering. J. Am. Chem. Soc. 128, 2911–2919 (2006)CrossRef Zhao, L., Jensen, L., Schatz, G.C.: Pyridine-Ag20 cluster: a model system for studying surface-enhanced raman scattering. J. Am. Chem. Soc. 128, 2911–2919 (2006)CrossRef

Zurück zum Zitat Tolmachev, A.M., Firsov, D.A., Kuznetsova, T.A., Anuchin, K.M.: DFT modeling of the adsorption of benzene, methanol, and ethanol molecules in activated carbon nanopores. Prot. Met. Phys. Chem. Surf. 45, 177–183 (2009)CrossRef Tolmachev, A.M., Firsov, D.A., Kuznetsova, T.A., Anuchin, K.M.: DFT modeling of the adsorption of benzene, methanol, and ethanol molecules in activated carbon nanopores. Prot. Met. Phys. Chem. Surf. 45, 177–183 (2009)CrossRef

Zurück zum Zitat Fleming, G.D., Golsio, I., Aracena, A., Celis, F., Vera, L., Koch, R., Vallette, M.C.: Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile. Spectrochim. Acta Part A 71, 1049–1055 (2008)CrossRef Fleming, G.D., Golsio, I., Aracena, A., Celis, F., Vera, L., Koch, R., Vallette, M.C.: Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile. Spectrochim. Acta Part A 71, 1049–1055 (2008)CrossRef

Zurück zum Zitat Woods, L.M., Badescu, S.C., Reinecke, T.L.: Adsorption of simple benzene derivatives on carbon nanotubes. Phys. Rev. B 75, 155415 (2007)CrossRef Woods, L.M., Badescu, S.C., Reinecke, T.L.: Adsorption of simple benzene derivatives on carbon nanotubes. Phys. Rev. B 75, 155415 (2007)CrossRef

Zurück zum Zitat Granatier, J., Dubecky, M., Lazar, P., Otyepka, M., Hobza, P.: The nature of the binding of Au, Ag, and Pd to benzene, coronene, and graphene: from benchmark CCSD(T) calculations to plane-wave DFT calculations. J. Chem. Theory Comput. 7, 3743–3755 (2011)CrossRef Granatier, J., Dubecky, M., Lazar, P., Otyepka, M., Hobza, P.: The nature of the binding of Au, Ag, and Pd to benzene, coronene, and graphene: from benchmark CCSD(T) calculations to plane-wave DFT calculations. J. Chem. Theory Comput. 7, 3743–3755 (2011)CrossRef

Zurück zum Zitat Li, S., Cooper, V.R., Thonhauser, T., Puzder, A., Langreth, D.C.: A density functional theory study of the benzene-water complex. J. Phys. Chem. A 112, 9031–9036 (2008)CrossRef Li, S., Cooper, V.R., Thonhauser, T., Puzder, A., Langreth, D.C.: A density functional theory study of the benzene-water complex. J. Phys. Chem. A 112, 9031–9036 (2008)CrossRef

Zurück zum Zitat Liu, W., Carrasco, J., Santra, B., Michaelides, A., Scheffler, M., Tkatchenko, A.: Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053046 (2013)CrossRef Liu, W., Carrasco, J., Santra, B., Michaelides, A., Scheffler, M., Tkatchenko, A.: Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053046 (2013)CrossRef

Zurück zum Zitat Rockey, T.J., Yang, M., Dai, H.: Adsorption energies, inter-adsorbate interactions, and the two binding sites within monolayer benzene on Ag(111). J. Phys. Chem. B 110, 19973–19978 (2006)CrossRef Rockey, T.J., Yang, M., Dai, H.: Adsorption energies, inter-adsorbate interactions, and the two binding sites within monolayer benzene on Ag(111). J. Phys. Chem. B 110, 19973–19978 (2006)CrossRef

Zurück zum Zitat Gottfried, J.M., Vestergaard, E.K., Bera, P., Campbell, C.T.: Heat of adsorption of naphthalene on Pt(111) measured by adsorption calorimetry. J. Phys. Chem. B 110, 17539–17545 (2006)CrossRef Gottfried, J.M., Vestergaard, E.K., Bera, P., Campbell, C.T.: Heat of adsorption of naphthalene on Pt(111) measured by adsorption calorimetry. J. Phys. Chem. B 110, 17539–17545 (2006)CrossRef

Zurück zum Zitat Morin, C., Simon, D., Sautet, P.: Density-functional study of the adsorption and vibration spectra of benzene molecules on Pt(111). J. Phys. Chem. B 108, 12084–12091 (2004)CrossRef Morin, C., Simon, D., Sautet, P.: Density-functional study of the adsorption and vibration spectra of benzene molecules on Pt(111). J. Phys. Chem. B 108, 12084–12091 (2004)CrossRef

Zurück zum Zitat Bilic, A., Reimers, J.R., Hush, N.S., Hoft, R.C., Ford, M.J.: Adsorption of benzene on copper, silver and gold surfaces. J. Chem. Theory Comput. 2, 1093–1105 (2006)CrossRef Bilic, A., Reimers, J.R., Hush, N.S., Hoft, R.C., Ford, M.J.: Adsorption of benzene on copper, silver and gold surfaces. J. Chem. Theory Comput. 2, 1093–1105 (2006)CrossRef

Zurück zum Zitat Caputo, R., Prascher, B.P., Staemmler, V., Bagus, P.S., Woll, C.: Adsorption of benzene on coinage metals: a theoretical analysis using wavefunction-based methods. J. Phys. Chem. A 111, 12778–12784 (2007)CrossRef Caputo, R., Prascher, B.P., Staemmler, V., Bagus, P.S., Woll, C.: Adsorption of benzene on coinage metals: a theoretical analysis using wavefunction-based methods. J. Phys. Chem. A 111, 12778–12784 (2007)CrossRef

Zurück zum Zitat Chis, V., Venter, M.M., Leopold, N., Cozar, O.: Raman, surface-enhanced Raman scattering and DFT study of para-nitro-aniline. Vib. Spectrosc. 48, 210–214 (2008)CrossRef Chis, V., Venter, M.M., Leopold, N., Cozar, O.: Raman, surface-enhanced Raman scattering and DFT study of para-nitro-aniline. Vib. Spectrosc. 48, 210–214 (2008)CrossRef

Zurück zum Zitat Jalkanen, J.P., Zerbetto, F.: Interaction model for the adsorption of organic molecules on the silver surface. J. Phys. Chem. B 110, 5595–5601 (2006)CrossRef Jalkanen, J.P., Zerbetto, F.: Interaction model for the adsorption of organic molecules on the silver surface. J. Phys. Chem. B 110, 5595–5601 (2006)CrossRef

Zurück zum Zitat Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B., Liu, B.G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A.: Gaussian 03,Revision B.03; Gaussian Inc., Pittsburgh (2003) Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B., Liu, B.G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A.: Gaussian 03,Revision B.03; Gaussian Inc., Pittsburgh (2003)

Zurück zum Zitat Geerlings, P., De Proft, F., Langenaeker, W.: Conceptual density functional theory. Chem. Rev. 103, 1793–1873 (2003)CrossRef Geerlings, P., De Proft, F., Langenaeker, W.: Conceptual density functional theory. Chem. Rev. 103, 1793–1873 (2003)CrossRef

Zurück zum Zitat Paier, J., Marsman, M., Kresse, G.: Why does the B3LYP hybrid functional fail for metals? J. Chem. Phys. 127, 024103 (2007)CrossRef Paier, J., Marsman, M., Kresse, G.: Why does the B3LYP hybrid functional fail for metals? J. Chem. Phys. 127, 024103 (2007)CrossRef

Zurück zum Zitat Chandran, A., Mary, Y.S., Varghese, H.T., Panicker, C.Y., Pazdera, P., Rajendran, G.: FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide. Spectrochim. Acta Part A 79, 1584–1592 (2011)CrossRef Chandran, A., Mary, Y.S., Varghese, H.T., Panicker, C.Y., Pazdera, P., Rajendran, G.: FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide. Spectrochim. Acta Part A 79, 1584–1592 (2011)CrossRef

Zurück zum Zitat Rekha, T.N., Rajkumar, B.J.M.: DFT study on silver clusters using dimers, trimers and tetramers as building units. Can. J. Phys. 93, 318–325 (2015)CrossRef Rekha, T.N., Rajkumar, B.J.M.: DFT study on silver clusters using dimers, trimers and tetramers as building units. Can. J. Phys. 93, 318–325 (2015)CrossRef

Zurück zum Zitat Zhou, J., Li, Z., Wang, W., Fan, K.: Density functional study of the interaction of carbon monoxide with small neutral and charged silver clusters. J. Phys. Chem. A 110, 7167–7172 (2006)CrossRef Zhou, J., Li, Z., Wang, W., Fan, K.: Density functional study of the interaction of carbon monoxide with small neutral and charged silver clusters. J. Phys. Chem. A 110, 7167–7172 (2006)CrossRef

Zurück zum Zitat Zhao, S., Ren, Y.L., Ren, Y., Wang, J.J., Yin, W.: Density functional study of hydrogen binding on gold and silver-gold clusters. J. Phys. Chem. A 114, 4917–4923 (2010)CrossRef Zhao, S., Ren, Y.L., Ren, Y., Wang, J.J., Yin, W.: Density functional study of hydrogen binding on gold and silver-gold clusters. J. Phys. Chem. A 114, 4917–4923 (2010)CrossRef

Zurück zum Zitat Cheng, L., Yu, K.X., Wen, L.Z., Jie, M.A., Ming, M.Y.: Determination of structures, stabilities, and electronic properties for bimetallic cesium-doped gold clusters: a density functional theory study. J. Phys. Chem. A 115, 9273–9281 (2011)CrossRef Cheng, L., Yu, K.X., Wen, L.Z., Jie, M.A., Ming, M.Y.: Determination of structures, stabilities, and electronic properties for bimetallic cesium-doped gold clusters: a density functional theory study. J. Phys. Chem. A 115, 9273–9281 (2011)CrossRef

Zurück zum Zitat Lopes, J.F., Rocha, W.R., Santos, H.F., de Almeida, W.B.: An investigation of the BSSE effect on the evaluation of ab initio interaction energies for cisplatin-water complexes. J. Braz. Chem. Soc. 21(5), 887–896 (2010)CrossRef Lopes, J.F., Rocha, W.R., Santos, H.F., de Almeida, W.B.: An investigation of the BSSE effect on the evaluation of ab initio interaction energies for cisplatin-water complexes. J. Braz. Chem. Soc. 21(5), 887–896 (2010)CrossRef

Zurück zum Zitat Polfer, N.C., Oomens, J., Dunbar, R.C.: Alkali metal complexes of the dipeptides PheAla and AlaPhe: IRMPD spectroscopy. ChemPhysChem 9, 579–589 (2008)CrossRef Polfer, N.C., Oomens, J., Dunbar, R.C.: Alkali metal complexes of the dipeptides PheAla and AlaPhe: IRMPD spectroscopy. ChemPhysChem 9, 579–589 (2008)CrossRef

Zurück zum Zitat Zhan, C., Nichols, J.A., Dixon, D.A.: Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies. J. Phys. Chem. A 107, 4184–4195 (2003)CrossRef Zhan, C., Nichols, J.A., Dixon, D.A.: Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies. J. Phys. Chem. A 107, 4184–4195 (2003)CrossRef

Zurück zum Zitat Gayathri, R., Arivazhagan, M.: Vibrational spectroscopy investigation and HOMO, LUMO analysis using DFT (B3LYP) on the structure of 1,3-dichloro 5-nitrobenzene. Spectrochim. Acta Part A 81, 242–250 (2011) Gayathri, R., Arivazhagan, M.: Vibrational spectroscopy investigation and HOMO, LUMO analysis using DFT (B3LYP) on the structure of 1,3-dichloro 5-nitrobenzene. Spectrochim. Acta Part A 81, 242–250 (2011)

Zurück zum Zitat Balachandran, V., Lakshmi, A., Janaki, A.: Ab initio, DFT, HOMO-LUMO and Natural Bond Orbital analyses of the electronic structure of 2-mercapto-1-methylimidazole. J. Mol. Struct. 2011, 395–401 (1006) Balachandran, V., Lakshmi, A., Janaki, A.: Ab initio, DFT, HOMO-LUMO and Natural Bond Orbital analyses of the electronic structure of 2-mercapto-1-methylimidazole. J. Mol. Struct. 2011, 395–401 (1006)

Zurück zum Zitat Sheela, N.R., Muthu, S., Sampathkrishnan, S.: Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4–40-(1H–1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods. Spectrochim. Acta Part A 120, 237–251 (2014)CrossRef Sheela, N.R., Muthu, S., Sampathkrishnan, S.: Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4–40-(1H–1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods. Spectrochim. Acta Part A 120, 237–251 (2014)CrossRef

Zurück zum Zitat Arivazhagan, M., Kavitha, R.: Molecular structure, vibrational spectroscopic, NBO, HOMO-LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride. J. Mol. Struct. 2012, 111–120 (1011) Arivazhagan, M., Kavitha, R.: Molecular structure, vibrational spectroscopic, NBO, HOMO-LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride. J. Mol. Struct. 2012, 111–120 (1011)

Zurück zum Zitat Govindarajan, M., Karabacak, M., Suvitha, A., Periandy, S.: FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene. Spectrochim. Acta Part A 89, 137–148 (2012)CrossRef Govindarajan, M., Karabacak, M., Suvitha, A., Periandy, S.: FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene. Spectrochim. Acta Part A 89, 137–148 (2012)CrossRef

Zurück zum Zitat Karthick, T., Balachandran, V., Perumal, S., Nataraj, A.: Rotational isomers, vibrational assignments, HOMO-LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide. J. Mol. Struct. 2011, 202–213 (1005) Karthick, T., Balachandran, V., Perumal, S., Nataraj, A.: Rotational isomers, vibrational assignments, HOMO-LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide. J. Mol. Struct. 2011, 202–213 (1005)

Zurück zum Zitat Moskovits, M., DiLella, D.P.: Surface-enhanced Raman spectroscopy of benzene and benzene-\(\text{ d }_{6}\) adsorbed on silver. J. Chem. Phys. 73, 6068–6075 (1980)CrossRef Moskovits, M., DiLella, D.P.: Surface-enhanced Raman spectroscopy of benzene and benzene-\(\text{ d }_{6}\) adsorbed on silver. J. Chem. Phys. 73, 6068–6075 (1980)CrossRef

Zurück zum Zitat Moskovits, M., DiLella, D.P., Maynard, K.J.: Surface Raman spectroscopy of a number of cyclic aromatic molecules adsorbed on silver: selection rules and molecular reorientation. Langmuir 4, 61–76 (1988) Moskovits, M., DiLella, D.P., Maynard, K.J.: Surface Raman spectroscopy of a number of cyclic aromatic molecules adsorbed on silver: selection rules and molecular reorientation. Langmuir 4, 61–76 (1988)

Zurück zum Zitat Chelli, R., Cardini, G., Procacci, P., Righini, R., Califano, S., Albrecht, A.: Simulated structure, dynamics, and vibrational spectra of liquid benzene. J. Chem. Phys. 113, 6851–6863 (2000)CrossRef Chelli, R., Cardini, G., Procacci, P., Righini, R., Califano, S., Albrecht, A.: Simulated structure, dynamics, and vibrational spectra of liquid benzene. J. Chem. Phys. 113, 6851–6863 (2000)CrossRef

Zurück zum Zitat Sanchez, J.M.F., Montero, S.: Gas phase Raman scattering cross sections of benzene and perdeuterated benzene. J. Chem. Phys. 90, 2909–2914 (1989)CrossRef Sanchez, J.M.F., Montero, S.: Gas phase Raman scattering cross sections of benzene and perdeuterated benzene. J. Chem. Phys. 90, 2909–2914 (1989)CrossRef

Zurück zum Zitat Raj, A., Raju, K., Varghese, H.T., Granadeiro, C.M., Nogueirad, H.I.S., Panicker, C.Y.: IR, Raman and SERS spectra of 2-(methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzene carboxylic acid. J. Braz. Chem. Soc. 20, 549–559 (2009)CrossRef Raj, A., Raju, K., Varghese, H.T., Granadeiro, C.M., Nogueirad, H.I.S., Panicker, C.Y.: IR, Raman and SERS spectra of 2-(methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzene carboxylic acid. J. Braz. Chem. Soc. 20, 549–559 (2009)CrossRef

Zurück zum Zitat Chattaraj, P.K., Lee, H., Parr, R.G.: Hard soft acids bases (HSAB) principle and organic chemistry. J. Am. Chem. SOC. 113, 1856–1857 (1991)CrossRef Chattaraj, P.K., Lee, H., Parr, R.G.: Hard soft acids bases (HSAB) principle and organic chemistry. J. Am. Chem. SOC. 113, 1856–1857 (1991)CrossRef

Zurück zum Zitat Roy, R.K., Krishnamurti, S., Geerlings, P., Pal, S.: Local softness and hardness based reactivity descriptors for predicting intra- and intermolecular reactivity sequences: carbonyl compounds. J. Phys. Chem. 102, 3746 (1998)CrossRef Roy, R.K., Krishnamurti, S., Geerlings, P., Pal, S.: Local softness and hardness based reactivity descriptors for predicting intra- and intermolecular reactivity sequences: carbonyl compounds. J. Phys. Chem. 102, 3746 (1998)CrossRef

Zurück zum Zitat Padmanabhan, J., Parthasarathi, R., Sarkar, U., Subramanian, V., Chattaraj, P.K.: Effect of solvation on the condensed Fukui function and the generalized philicity index. Chem. Phys. Lett. 383, 122–128 (2004)CrossRef Padmanabhan, J., Parthasarathi, R., Sarkar, U., Subramanian, V., Chattaraj, P.K.: Effect of solvation on the condensed Fukui function and the generalized philicity index. Chem. Phys. Lett. 383, 122–128 (2004)CrossRef

Zurück zum Zitat Kolandaivel, P., Praveena, G., Selvarengan, P.: Study of atomic and condensed atomic indices for reactive sites of molecules. J. Chem. Sci. 117, 591–598 (2005)CrossRef Kolandaivel, P., Praveena, G., Selvarengan, P.: Study of atomic and condensed atomic indices for reactive sites of molecules. J. Chem. Sci. 117, 591–598 (2005)CrossRef