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Article
A detail investigation of synergistic effects between the intramolecular hydrogen bond and π-electron delocalization in 3-hydroxy prop-2-en thial and its derivatives
In the present work, a detailed investigation of synergistic effects between the intramolecular hydrogen bond (IMHB) and π-electron delocalization (π-ED) of 3-hydroxy prop-2-en thial (HPT) and its halogenated ...
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Article
Competition Between the Intramolecular Hydrogen Bond and the π-Electron Delocalization in Some RAHB Systems: A Theoretical Study
In the present study, the competition between the intramolecular hydrogen bond (IMHB) and the π-electron delocalization (π-ED) in some derivatives of triformylmethane (TFM) are investigated. In this regard, al...
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Article
Evaluation the origin of conformational preferences in trifluoroacetylacetaldehyde by detail analysis of the intramolecular hydrogen bond and π-electron delocalization in the ground and first excited states
In the current research, the origin of conformational preferences in trifluoro-acetylacetaldehyde (TFAAD) by detail analysis of the intramolecular hydrogen bond (IMHB) and π-electron delocalization (π-ED) was ...
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Article
A comparative study of two-ring resonance-assisted hydrogen bond systems
Two-ring resonance-assisted hydrogen bond (RAHB) systems can be obtained by merging two cis enol ring of malondialdehyde with different orientations. In the present work, a comparative theoretical study of all...
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Article
A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, and π-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs
The quantum chemical study of various aspects of β-selenoaminoacrolein, β-thioaminoacrolein, and β-aminoacrolein was performed at various theoretical levels, HF, B3LYP, and MP2 with 6-311++G(3df,3pd) basis set...
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Article
How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study
In the present study, new estimations of the intramolecular hydrogen-bond (IMHB) energy in complex RAHB systems were represented. In this regard the malonaldehyde and its 16 halogenated (F, Cl, Br) derivatives...
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Article
OH···O and OH···S intramolecular interactions in simple resonance-assisted hydrogen bond systems: a comparative study of various models
The energy of intramolecular hydrogen bond (IMHB) is a central subject in chemistry and biochemistry. In contrast with the IMHBs, there is no general accepted procedure to determine the IMHB energy. In the pre...
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Article
A quantum chemical study of conformational and tautomeric preferences, intramolecular hydrogen bonding and π-electron delocalization on dinitrosomethane; in gas phase and water solution
HF, B3LYP, and MP2 methods with the standard basis set, 6-311++G(d,p), were employed to study various aspects of dinitrosomethane (DNM). These results are compared with the outcomes of G2, G2MP2, G3, and CBS-Q...