2006
DOI: 10.1590/s0100-40422006000600008
|View full text |Cite
|
Sign up to set email alerts
|

Abstract: Recebido em 2/8/05; aceito em 21/2/06; publicado na web em 13/7/06 EFFECTS OF THE SUBSTITUENTS ON THE HYDROGEN BOND OF 3-HYDROXYPROPENAL. The effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakest hydrogen bonds, respectively, indicating the validity of the Madsen RAHB model. Geometric parameters indicate that the intens… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2

Citation Types

0
1
0
1

Year Published

2013
2013
2016
2016

Publication Types

Select...
3

Relationship

0
3

Authors

Journals

citations
Cited by 3 publications
(2 citation statements)
references
References 23 publications
(49 reference statements)
0
1
0
1
Order By: Relevance
“…These arrangements are known to enhance the magnitude of H bonds in systems containing multiple H bonds, since all secondary electrostatic interactions between neighboring hydrogen‐pairs are attractive as has been demonstrated by Jorgensen26 and Blight 18. It has been found that the magnitude of a hydrogen bond, either intra‐ or intermolecular can be affected not only by the nature but also by the size and position of the substituent employed, inducing different effects on the electronic structure of the whole system 27…”
Section: Introductionmentioning
confidence: 93%
“…These arrangements are known to enhance the magnitude of H bonds in systems containing multiple H bonds, since all secondary electrostatic interactions between neighboring hydrogen‐pairs are attractive as has been demonstrated by Jorgensen26 and Blight 18. It has been found that the magnitude of a hydrogen bond, either intra‐ or intermolecular can be affected not only by the nature but also by the size and position of the substituent employed, inducing different effects on the electronic structure of the whole system 27…”
Section: Introductionmentioning
confidence: 93%
“…3 Entrementes, Y interage com moléculas doadoras de próton devido a uma alta concentração eletrônica proveniente de hidretos de metais alcalinos (W = Li, Na ou Be), 4,5 halogênios, 6,7 calcogênios, 8 e até mesmo elétrons de ligações π ou σ (C = W e Y). [9][10][11][12] Não obstante, interações como as ligações de hidretos catiônicos (H• Ao longo de mais de um século, muitas abordagens de natureza teórica 22,23 e/ou experimental 24 foram utilizadas no estudo da ligação de hidrogênio pelo fato das propriedades desta interação serem consideradas essenciais na elucidação de diversos fenômenos, como aqueles inerentes à química, 25 física, 26 espectroscopia, 27 ciência de materiais, 28 biologia, 29 bioquímica, 30 medicina 31 e astronomia. 32 Além destas, existem muitas outras aplicações da ligação de hidrogênio, como por exemplo, na caracterização do DNA, 33 cuja estrutura de dupla hélice é estabilizada por meio de atrações do tipo N…”
Section: Introductionunclassified