Correlating experimental electrochemistry and theoretical calculations in 2′-hydroxy chalcones: the role of the intramolecular hydrogen bond

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50929-50937 ◽  
Author(s):  
Maximiliano Martínez-Cifuentes ◽  
Ricardo Salazar ◽  
Carlos A. Escobar ◽  
Boris E. Weiss-López ◽  
Leonardo S. Santos ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Theoretical Calculations ◽  
Electrochemical Behaviour ◽  
Redox Properties ◽  
Methoxy Substituent ◽  
Intramolecular Hydrogen

The molecular structure and electrochemical behaviour of a series of 2′-hydroxychalcones were studied. Results show the importance of the intramolecular hydrogen bond and the methoxy substituent pattern on the redox properties of these compounds.

Electronic absorption spectra of nitroanilines

1979 ◽  
Vol 44 (5) ◽  
pp. 1613-1618 ◽  
Author(s):  
Viktor Řehák ◽  
Vladimír Kadeřábek
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Absorption Spectra ◽  
Intramolecular Hydrogen Bond ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Electronic System ◽  
Intramolecular Hydrogen ◽  
Absorption Transitions

Electronic absorption spectra of N-alkyl and N-arylsubstituted 2,4-dinitro- and 2,6-dinitroanilines are discussed in the terms of energy and intensity of the energetically lowest absorption transitions and molecular structure (intramolecular hydrogen bond, sterical effects, hyperconjugation and increase of the π-electronic system of the molecule.

Role of the bifurcated intramolecular hydrogen bond on the physico-chemical profile of the novel azo pyridone dyes

2019 ◽  
Vol 162 ◽  
pp. 562-572 ◽  
Author(s):  
Jelena Lađarević ◽  
Bojan Božić ◽  
Luka Matović ◽  
Biljana Božić Nedeljković ◽  
Dušan Mijin
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
The Novel ◽  
Chemical Profile ◽  
Physico Chemical ◽  
Intramolecular Hydrogen

The Antimalarial Ferroquine: Role of the Metal and Intramolecular Hydrogen Bond in Activity and Resistance

2011 ◽  
Vol 6 (3) ◽  
pp. 275-287 ◽  
Author(s):  
Faustine Dubar ◽  
Timothy J. Egan ◽  
Bruno Pradines ◽  
David Kuter ◽  
Kanyile K. Ncokazi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Intramolecular Hydrogen

Molecular structure of dipivaloylmethane and the intramolecular hydrogen bond problem

2000 ◽  
Vol 41 (1) ◽  
pp. 48-54 ◽  
Author(s):  
N. I. Giricheva ◽  
G. V. Girichev ◽  
S. B. Lapshina ◽  
N. I. Kuzmina
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Intramolecular Hydrogen

Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2, 4, 6-cycloheptatrien-1-one in the gas phase and solution: Substituent effects and their positions

2016 ◽  
Vol 15 (07) ◽  
pp. 1650063 ◽  
Author(s):  
Narges Khatoon Attaran Toosy ◽  
Heidar Raissi ◽  
Maryam Zaboli
Keyword(s):  
Hydrogen Bond ◽  
Gas Phase ◽  
Intramolecular Hydrogen Bond ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Substituent Effects ◽  
Dft Method ◽  
Basis Set ◽  
Parent Molecule ◽  
Intramolecular Hydrogen

The density functional theory (DFT) method with 6-311[Formula: see text]G[Formula: see text] basis set has been used to calculate the intramolecular hydrogen bond, molecular structure, vibrational frequencies, nuclear quadrupole resonance (NQR) parameters, 1HNMR, and resonance parameters of 2-Amino-2, 4, 6-cycloheptatrien-1-one (2-amino tropone) and its 18 derivatives in 5 positions. The natural bonding orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been studied. The strongest and weakest hydrogen bonds exist for NO2 substituent in R3 position and OH in R7 position, respectively. In general, the substituted systems in position 3 indicate the stronger hydrogen bond in comparison with the parent molecule (R[Formula: see text]H), while, it is comparatively weaker for position 5. The energy of the N-H[Formula: see text]O interaction is found to be medium in strength ([Formula: see text][Formula: see text]kJ mol[Formula: see text] to [Formula: see text][Formula: see text]kJ mol[Formula: see text]). The low [Formula: see text], positive [Formula: see text] values and [Formula: see text] show that the nature of O [Formula: see text] H bonding is electrostatic. Also, our theoretical results show that the hydrogen bond strength in solution phase and the first singlet excited state is weaker in comparison with the gas phase ground state.

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