The hydrogen bonding in β, β'-triketones
UDC
544.435:544.18Abstract
Properties of the diabatic potentials of hydrogen bonds in 2-acetylcyclopent-4-en-1,3-dione (ACP-en-D) and 2-acetylcyclopentan-1,3-dione (ACP-an-D) molecules were studied. The comparison of numerical calculations for one-dimensional and two-dimensional dynamical models was done. The influence of nonlinear effects on vibrational spectrum was investigated.
Keywords:
diabatic potential, hydrogen bond, anharmonismAcknowledgement
References
- Kraus G.A., Zhang W., Fehr M.J., Petrich J.W., Wannemuehler Y., Carpenter S. Research at the Interface between Chemistry and Virology: Development of a Molecular Flashlight // Chem. Rev. 1996. Vol. 96. P. 523-535.
- Huynh M.H.V., Meyer T.J. Proton-Coupled Electron Transfer // Chem. Rev. 2007. Vol. 107. P. 5004-5064.
- Desiraju G., Steiner T. The Weak Hydrogen Bond: Applications to Structural Chemistry and Biology. Oxford University Press: New York, 1999. 507 p.
- \"Ozen A.S., Doruker P., Aviyente V. Effect of Cooperative Hydrogen Bonding in Azo-Hydrazone Tautomerism of Azo Dyes // J. Phys. Chem. A. 2007. Vol. 111. P. 13506-13514.
- Kohen A., Kannio R., Bartolucci S., Klinmann J.P. Enzyme dynamics and hydrogen tunneling in a thermophilic alcohol dehydrogenase // Nature. 1999. Vol. 399. P. 496-499.
- Kohen A., Klinmann J.P. Enzyme catalysis: Beyond Classical paradigms // Acc. Chem. Res. 1998. Vol. 31. P. 397-404.
- Бердышев Д.В., Глазунов В.П., Новиков В.Л. Изучение механизмов антиоксидантного действия 2, 3, 5, 6, 8-пентагидрокси-7-этил-1,4-нафтохинона (эхинохрома А) с использованием теории функционала плотности. Сообщение 1. Взаимодействие эхинохрома А с гидропероксидным радикалом // Изв. АН. Сер. хим. 2007. №3. С. 400-415.
- Oh H.M., Choi S.K., Lee J.M., Lee S.K., Kim H.U., Han D.Ch., Han H.M., Son K.H., Know B.M. Cyclopentenediones, inhibitors of farnesyl protein transferase and antitumor compounds, isolated from the fruit of Lindera erythrocarpa Makino // Bioogr. Med. Chem. 2005. Vol. 13. P. 6182-6187.
- Базилевский М.В., Венер М.В. Теоретические исследования реакций переноса протона и атома водорода в конденсированной фазе // Успехи химии. 2003. Т. 72. С. 3-39.
- Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields // J. Phys. Chem. 1994. Vol. 98. P. 11623-11627.
- Sorensen D.C. Implicit application of polynomial filters in a k-step Arnoldi method // SIAM J. Matrix Anal. Appl. 1992. Vol. 13. P. 357-382.
- Monteiro T.S., Delande D., Connerade J.P. Have quantum scars been observed? // Nature 1997. Vol. 387. P. 863-864.
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Copyright (c) 2010 Berdyshev D.V., Guzev M.A., Izrailskii Yu.G.
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