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Cooperative Effect of CH···O Bonds in Models for Biological Systems

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Abstract

In order to calculate CH···O interactions appearing in biologically important systems, a preliminary study is performed for smaller models. MO bond indices IXHY are calculated for dimers involving HCN, acetic acid, acetamide, glyoxal and formamide, as well as a ribose33-U35 pair appearing in tRNAPhe and 3MU-U, also related to RNA. The distance dependence obeys the same pattern for IOHO, INHO and ICHO. It is shown that the negative IXHY sign is related to the lengthening of the XH distance; the fluctuation of net charges for the involved atoms is related to the bond index. All results point at a definite cooperative effect.

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Authors and Affiliations

  1. Centro Brasileiro de Pesquisas Físicas, Rua Xavier Sigaud 150, 22290–180, Rio de Janeiro, RJ, Brasil

    Myriam Segre de Giambiagi

  2. Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, C.P. 04478, 70919-970, Brasília, DF, Brasil

    Marçal Oliveira de Neto & Amarílis V. Finageiv de Neder

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  1. Myriam Segre de Giambiagi
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  2. Marçal Oliveira de Neto
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  3. Amarílis V. Finageiv de Neder
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Correspondence to Myriam Segre de Giambiagi.

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de Giambiagi, M.S., de Neto, M.O. & de Neder, A.V.F. Cooperative Effect of CH···O Bonds in Models for Biological Systems. J Math Chem 38, 519–532 (2005). https://doi.org/10.1007/s10910-005-6905-3

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  • DOI: https://doi.org/10.1007/s10910-005-6905-3

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