| Literature DB >> 28873248 |
José Manuel Guevara-Vela1, Eduardo Romero-Montalvo2, Alejandra Del Río-Lima2, Ángel Martín Pendás1, Marcos Hernández-Rodríguez2, Tomás Rocha Rinza2.
Abstract
Redefining interactions: The concept of the resonance-impaired hydrogen bond (RIHB) as an interaction in which a conjugated π system strongly impairs the formation of a hydrogen bond (HB) is introduced. A typical HB involving charged species can have a formation energy of tens of kcal mol-1 , whereas the corresponding value for the examined RIHB is only 2.6 kcal mol-1 . Quantum chemical topology tools are used to analyse the low formation energy of the studied RIHBs.Entities:
Keywords: aldehydes; conjugation; density functional calculations; hydrogen bonds; pi interactions
Year: 2017 PMID： 28873248 DOI： 10.1002/chem.201703436
Source DB: PubMed Journal: Chemistry ISSN： 0947-6539 Impact factor: 5.236