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Ab initio and DFT theory studies of interaction of thymine with formaldehyde

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Abstract

In this article, the interaction of formaldehyde (FA) with thymine is theoretically investigated by computational chemistry methods. The optimization geometries and vibrational frequencies of FA, thymine and three complexes between thymine and FA have been calculated by using the density functional theory and ab initio methods at the B3LYP/6-311G(d, p) and MP2/6-311G(d, p) levels. The NBO and AIM methods are used to analyse interaction as well. Conformers (A), (B) and (C) are cyclic structures with C–H***O and N–H***O hydrogen bonds on a common plane. The corrected complex interaction energies of cyclic structures (A), (B) and (C) at MP2/6-311G(d, p) levels are −38.41, −26.94 and −26.01 kJ/mol, respectively. The order of stability is (A) > (B) > (C).

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Authors and Affiliations

  1. School of Chemical and Material Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, People’s Republic of China

    Cheng Yang & Haijun Wang

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  1. Cheng Yang
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  2. Haijun Wang
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Correspondence to Haijun Wang.

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Yang, C., Wang, H. Ab initio and DFT theory studies of interaction of thymine with formaldehyde. Struct Chem 19, 843–847 (2008). https://doi.org/10.1007/s11224-008-9374-z

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  • DOI: https://doi.org/10.1007/s11224-008-9374-z

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