International Journal of Chemical and Biomolecular Science
Articles Information
International Journal of Chemical and Biomolecular Science, Vol.1, No.3, Oct. 2015, Pub. Date: Sep. 9, 2015
Ab Inito Calculations of Methanol Clusters and Its Electrical Parameters
Pages: 197-210 Views: 2246 Downloads: 808
Authors
[01] Isa Kazeman, Department of Chemistry, K. N. Toosi University of Technology (KNTU), Tehran, Iran.
[02] Sattar Mahmodi, Department of Chemistry, Payam Noor University, Tehran, Iran.
[03] Mohammad Hasanzadeh, Drug Applied Research Center, Tabriz University of Medical Sciences, Tabriz, Iran;Pharmaceutical Analysis Research Center, Tabriz University of Medical Sciences, Tabriz, Iran.
[04] Nasrin Shadjou, Department of Nanochemistry, Nano Technology Research Center and Faculty of Chemistry, Urmia University, Urmia, Iran.
Abstract
Extensive ab inito calculations have been performed in HF, DFT and MP2 levels for several possible structures of methanol clusters (CH3OH)n, n = 1-6. The calculations of the structures, primary and secondary hydrogen bond properties, stabilization energy, vibrational frequencies and intensities of eighteen minima of methanol clusters have been presented perfectly. In this work, a systematic study for 18 possible structures of methanol clusters, from isolated molecule to six molecules in the gas phase. This work reports all of the stable geometry parameters, O-H stretching frequencies in clusters and denotes to distinguished molecules with intensities at any molecules, oxygen and hydrogen charge in clusters and primary and secondary hydrogen bond strength performed with the methods. Cyclic, chain and branched-cyclic are structural types that methanol clusters have been shown in these frameworks.
Keywords
Ethanol-Water Clusters, Secondary Hydrogen Bond, Electron Density, Hydrogen Bonds
References
[01] Saiful Islam, M., Pethrick, R.A., Pugh, D., (1998) Ab Initio Study of Potassium Ion Clusters of Methanol and Acetonitrile and a Systematic Comparison with Hydrated Clusters, J. Phys. Chem. A, 102, 2201.
[02] Choi, J.H, Park, K.W., Park, IS., Nam, W.H., Sung, YE., (2004) Methanol electro-oxidation and direct methanol fuel cell using Pt/Rh and Pt/Ru/Rh alloy catalysts, Electrochim. Acta, 50, 787.
[03] Azizi, O., Jafarian, M., Gobal, F., Heli, H., Mahjani, M.G., (2007) The investigation of the kinetics and mechanism of hydrogen evolution reaction on tin, Int. J. Hydrogen Energy, 32, 1755.
[04] Sum, A.K., Sandler, S.I., (2000) Ab Initio Calculations of Cooperativity Effects on Clusters of Methanol, Ethanol, 1-Propanol, and Methanethiol, J. Phys. Chem. A, 104, 1121.
[05] Boyd, S.L., Boyd, R.J., (2007) A density functional study of methanol clusters, J. Chem. Theory Comput., 3, 54.
[06] Haughney, M., Ferrario, M., McDonald, I.R., (1987) Molecular-dynamics simulation of liquid methanol, J. Phys. Chem., 91, 4934.
[07] Handgraaf, J.W., Van Erp, T.S., Meijer, E.J., (2003) Ab initio molecular dynamics study of liquid methanol, Chem. Phys. Lett., 367, 617.
[08] Morrone, J.A., Tuckerman, M.E., (2002) Ab initio molecular dynamics study of proton mobility in liquid methanol, J. Chem. Phys., 117, 4403.
[09] Mejia, S.M., Espinal, J.F., Mondragon, F., (2009) Cooperative effects on the structure and stability of (ethanol) 3-water, (methanol)3-water heterotetramers and (ethanol)4, (methanol) 4 tetramers, J. Molecular Structere: Theochem, 901, 186.
[10] Garcia-Muruais, A., Cabaleiro-Lago, E.M., Hermida-Ramon, J.M., Rios, M.A., (2000) The study of A(CH3OH)(1-6) (A = Li+, Na+) in the gas phase based on ab initio calculations, analysis of the solvation process, Chem. Phys., 254, 109.
[11] Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr, J.A., 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, Hasegawa, R., J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., 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.B., Liu, 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., (1998) Gaussian 03, Revision E.01, Gaussian, Inc., Pittsburgh, PA.
[12] Boys, S.F., Berardi, F., (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys., 19, 553.
[13] Bader, R.F.W., Biegler-Konig, F., Schonbohm, J., (2002) AIM2000 Program Package, Ver. 2.0, University of Applied Sciences, Bielefield, Germany.
[14] Lovas, F.J., Belov, S.P., Tretyakov, M.Y., Stahl, W., Suenram, R.D., (1995) The a-Type K = 0 Microwave Spectrum of the Methanol Dimer, J. Mol. Spectrosc., 170, 478.
[15] Shimanouchi, T., (1972) Tables of Molecular Vibration Frequencies Washington, Vol. 1, 105.
[16] Buck, U., Huisken, F., (2000) Infrared spectroscopy of size-selected water and methanol clusters, Chem. Rev., 100, 3863.
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