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CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
(American Chemical Society, 2012-11)
The contributions from localized orbitals within the polarization propagator approach (CLOPPA) method is applied to investigate the influence of the π system on the polarizability of the intramolecular hydrogen bond of ...
Site activation effects promoted by intramolecular hydrogen bond interactions in SNAr reactions
(Royal Society of Chemistry, 2014)
The nucleophilic aromatic substitution reaction of benzohydrazide derivatives towards 2-chloro-5-nitropyrimidine is used as model system to experimentally and theoretically show that intramolecular hydrogen-bond formation ...
Site activation effects promoted by intramolecular hydrogen bond interactions in SNAr reactions
(Royal Society of Chemistry, 2014)
The nucleophilic aromatic substitution reaction of benzohydrazide derivatives towards 2-chloro-5-nitropyrimidine is used as model system to experimentally and theoretically show that intramolecular hydrogen-bond formation ...
Solvent and substituent effects on the conformational equilibria and intramolecular hydrogen bonding of 4-substituted-2-hydroxybenzaldehydes
(Pergamon-Elsevier Science Ltd, 2007-04-02)
By applying the B3LYP/6-31G(d) method with the SCIPCM model on seven 4X substituted 2-hydroxybenzaldehydes, some structural characteristics related with their conformational equilibria and intramolecular hydrogen bonds ...
Crystal structure of (E)-2-(tert-butylamino)-4-(tertbutylimino)naphthalen-1(4H)-one
(2018)
The title compound, C18H24N2O, is the first example of a naphthoquinone imine derivative isolated in the 4-imine/2-amine tautomeric form having bulky alkyl substituents at the N atoms. The molecular conformation is stabilized ...
Crystal structure of (E)-2-(tert-butylamino)-4-(tertbutylimino)naphthalen-1(4H)-one
(2018)
The title compound, C18H24N2O, is the first example of a naphthoquinone imine derivative isolated in the 4-imine/2-amine tautomeric form having bulky alkyl substituents at the N atoms. The molecular conformation is stabilized ...
A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding
(MDPI AG, 2017)
A theoretical exploration about hydrogen bonding in a series of synthetic regioisomeric antitumor tricyclic hydroquinones is presented. The stabilization energy for the intramolecular hydrogen bond (IHB) formation in four ...
Study of the Effects of Intramolecular and Intermolecular Hydrogen-Bonding Systems on the Polymerization of Amide-Containing Benzoxazines
(Wiley VCH Verlag, 2017-02-14)
Pure para and ortho position amide benzoxazines, pHBA-a and oHBA-a, are synthesized. The hydrogen bonding interactions occurring in pHBA-a and oHBA-a are studied by Fourier transform infrared (FT-IR) spectroscopy and proton ...