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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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DOI

10.1016/j.aap.2009.02.003

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1432-2234

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Estimation of individual NH···X X = N O hydroge

Authors: Sotoodeh Bagheri Hamid Reza Masoodi Maryam Nosrat Abadi
Publish Date: 2015/10/13
Volume: 134, Issue: 11, Pages: 127-
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Abstract

The aim of this work is to estimate the NH···X X = N O individual hydrogen bond energies E HB in several systems involving multiple hydrogen bonds using donor–acceptor interaction energies E 2 by natural bond orbital analysis at MP2/6311++Gdp level of theory The substituted dimers of formylformamide and 2iminoacetamide are selected to search for simple relations between E 2 and individual E HB The coefficient of determination between E HB and E 2 in the base of linear equation is acceptable The achieved equations are validated by using them on the substituted formylformamide and 2iminoacetamide dimers and then applied to some multiple hydrogenbonded systems Frequency calculations indicate that there are the elongation of H–N bond due to formation of complex and redshift of stretching mode With our method the strength of each hydrogen bond is in good agreement with geometrical parameters and the results obtained by atoms in molecules and nuclear magnetic resonance analyses indicating accuracy of the presented method

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