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Trends in Heterocyclic Chemistry   Volumes    Volume 14 
Abstract
Dihydrogen bonds occurring in C2H6N+•••nBeH2 bimolecular (n = 1) and C2H6N+•••nMgH2 trimolecular (n = 2) systems: A new theoretical proposal
B. G. Oliveira, R. C. M. U. Araújo, A. B. Carvalho, M. N. Ramos
Pages: 21 - 28
Number of pages: 8
Trends in Heterocyclic Chemistry
Volume 14 

Copyright © 2009 Research Trends. All rights reserved

ABSTRACT
 
B3LYP/6-311++G(d,p) calculations were used in order to model the geometries of the  C2H6N+···nBeH2  bimolecular (n = 1)  and  C2H6N+···nMgH2  trimolecular (n = 2) dihydrogen-bonded complexes. Our theoretical proposal is to demonstrate that the C2H6N+ cationic ring can be useful to interact with one and two earth alkaline compounds such as BeH2 and MgH2. Being by analysis of structural parameters and measurement of the dihydrogen bond energy strengths, we would like to mention that although the protonated nitrogen is highly positive, it is by the hydrogen atoms that BeH2 and MgH2 interact and therefore the dihydrogen-bonded complexes are formed, being then bimolecular (n = 1) or trimolecular (n = 2) ones. Moreover, the interpretation of the infrared spectrum indicates the existence of red-shifts and blue-shifts related to NH bonds of the C2H6N+ cationic rings. These two chemical shift types also have been verified on BeH2 and MgH2, what lead us to observe that red-shifts and blue-shifts arise in different chemical regions, the first related to the  formation  of  the (H···H)  dihydrogen-bonds,  while  the  second  is  associated  to peripherical centers,  such  as  NH,  BeH  and  Mg  bond not  directly  involved  with  the intermolecular charge transfer.
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