Computational Molecular Nanoscience: A Study of the Molecular Structure and Properties of a RAFT Polymerization Agent

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Computational Molecular Nanoscience: A Study of the Molecular Structure and Properties of a RAFT Polymerization Agent

Glossman-Mitnik D.

Author Affiliations

¹NANOCOSMOS Virtual Lab - Centro de Investigación en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109, MEXICO

Res.J.chem.sci., Volume 1, Issue (9), Pages 6-10, December,18 (2011)

Abstract

In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of dibenzyl trithiocarbonate (DBTTC), as well to predict its infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and electrical polarizability and static first hyperpolarizability.

References

Han D., Yang, L., Zhang X., and Pan C., Synthesis and Characterization of Polystyrene--Tetraaniline Stars from Polystyrene Stars with Surface Reactive Groups prepared by RAFT Polymerization, European Polymer Journal(43), 3873-3881 (2007)
Han D., and Pan C., A Novel Strategy for Synthesis of Amphiphilic -shaped Copolymers by RAFT Polymerization, European Polymer Journal(42), 507-515 (2006)
Zhao Y. and Truhlar D.G., Density Functionals with Broad Applicability in Chemistry, Acc. Chem. Res. and references therein, (41), 157-167 (2008)
Lynch B-J., Zhao Y. and Truhlar D.G., Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory, J. Phys. Chem A.,(107), 1384-1388 (2003)
Tomasi J., Mennucci B. and Cancès, E., The IEF Version of the PCM Solvation Method: An Overview of a New Method Addressed to Study Molecular Solutes at the QM ab initio Level, J. Mol. Struct., Theochem,(464), 211 (1999)
Gaussian, Revision A1, 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., HondaY., Kitao O., Nakai H., Vreven T., Montgomery Jr., J. A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., 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 R.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 Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J., Gaussian Inc., Wallingford CT, (2009)
Lewars E., Computational Chemistry - Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Kluwer Academic Publishers, (2003)
Ruiz-Anchondo T. and Glossman-Mitnik D., Computational Molecular Characterization of the - Carotene Molecule, Journal of Molecular StructureTheochem,(913), 215-220 (2009)
Ruiz-Anchondo T., Flores-Holguín and Glossman-Mitnik D., Natural Carotenoids as Precursors of Nanomaterials for Molecular Photovoltaics: A Computational DFT Study, Molecules,(15), 4490-4510 (2010)
Flores-Holguín N., Rodríguez-Valdez L.M. and Glossman-Mitnik D., Computational Study of 3, 4-Diphenyl-4-(4-Metoxyphenyl)1,2,5-Thiadiazoline 1,1-Dioxide for Molecular Photovoltaics, Journal of Computational and Theoretical Nanoscience,8(1), 74-79 (2011)

[ref1] Han D., Yang, L., Zhang X., and Pan C., Synthesis and Characterization of Polystyrene--Tetraaniline Stars from Polystyrene Stars with Surface Reactive Groups prepared by RAFT Polymerization, European Polymer Journal(43), 3873-3881 (2007)

[ref2] Han D., and Pan C., A Novel Strategy for Synthesis of Amphiphilic -shaped Copolymers by RAFT Polymerization, European Polymer Journal(42), 507-515 (2006)

[ref3] Zhao Y. and Truhlar D.G., Density Functionals with Broad Applicability in Chemistry, Acc. Chem. Res. and references therein, (41), 157-167 (2008)

[ref4] Lynch B-J., Zhao Y. and Truhlar D.G., Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory, J. Phys. Chem A.,(107), 1384-1388 (2003)

[ref5] Tomasi J., Mennucci B. and Cancès, E., The IEF Version of the PCM Solvation Method: An Overview of a New Method Addressed to Study Molecular Solutes at the QM ab initio Level, J. Mol. Struct., Theochem,(464), 211 (1999)

[ref6] Gaussian, Revision A1, 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., HondaY., Kitao O., Nakai H., Vreven T., Montgomery Jr., J. A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., 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 R.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 Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J., Gaussian Inc., Wallingford CT, (2009)

[ref7] Lewars E., Computational Chemistry - Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Kluwer Academic Publishers, (2003)

[ref8] Ruiz-Anchondo T. and Glossman-Mitnik D., Computational Molecular Characterization of the - Carotene Molecule, Journal of Molecular StructureTheochem,(913), 215-220 (2009)

[ref9] Ruiz-Anchondo T., Flores-Holguín and Glossman-Mitnik D., Natural Carotenoids as Precursors of Nanomaterials for Molecular Photovoltaics: A Computational DFT Study, Molecules,(15), 4490-4510 (2010)

[ref10] Flores-Holguín N., Rodríguez-Valdez L.M. and Glossman-Mitnik D., Computational Study of 3, 4-Diphenyl-4-(4-Metoxyphenyl)1,2,5-Thiadiazoline 1,1-Dioxide for Molecular Photovoltaics, Journal of Computational and Theoretical Nanoscience,8(1), 74-79 (2011)