caa a22 4500 605488576 CHVBK 20210128100456.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00214-015-1738-z doi (NATIONALLICENCE)springer-10.1007/s00214-015-1738-z Estimation of individual NH···X (X=N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations [Elektronische Daten] [Sotoodeh Bagheri, Hamid Masoodi, Maryam Abadi] 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 MP2/6-311++G(d,p) level of theory. The substituted dimers of formylformamide and 2-iminoacetamide 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 2-iminoacetamide dimers and then applied to some multiple hydrogen-bonded 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. Springer-Verlag Berlin Heidelberg, 2015 Individual hydrogen bond nationallicence Multiple hydrogen bonds nationallicence NBO nationallicence AIM nationallicence Ab initio nationallicence Bagheri Sotoodeh Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran aut Masoodi Hamid Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran aut Abadi Maryam Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-8 1432-881X 134:11<1 2015 134 214 https://doi.org/10.1007/s00214-015-1738-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1738-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bagheri Sotoodeh Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran aut NATIONALLICENCE 700 1- Masoodi Hamid Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran aut NATIONALLICENCE 700 1- Abadi Maryam Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-8 1432-881X 134:11<1 2015 134 214