Two stable cis-enol forms can be drawn for p-Cl-TFBA and TFBA,

the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are

show in Fig.1. The relative stabilities for the ...

The structures of the stable cis-enol forms of BA and p-X-BA, X=F,Cl,CH3,OCH3 and their

relative stabilities (calculated at the B3LYP/6-311++G**) are shown in Fig. 1. According to

this Figure, the energy ...

The metal complexes of β-diketons have been used as heterogeneous catalysts. In this work we studied the effect of Cl and F atoms in the para positionof benzoylacetone,as ligand,on theCu-O strength of the titled molecules, ...

We study the transport properties of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy) benzaldehyde

molecular optical switch by the first-principles calculations. Our molecule can reversibly switch between

trans ...

تجزیه و تحلیل ساختار و پایداریهای نسبی برای صورتبندیهای پایدار سیس انول در مولکولهای بنزوئیل استون و کلر بنزوئیل استون توسط نظریه تابعی چگالی (DFT) ، و در سطح B3LYP/6-311++G** انجام شد. در این مولکولها، تنها دو فرم سیس ...

This study presents our view of unconventional and conventional intramolecular hydrogen bonds (HBs) for some beta-diketones

theoretically and experimentally. According to our results, the groups such as phenyl and ...

Conformational stability, equilibrium constant between two stable cis-enol forms, and

intramolecular hydrogen bonding (IHB) of benzoylacetone (BA) and p-substituted benzoylacetone

(X-BA), where X=NO2, OCH3, ...

تجزیه و تحلیل ساختار مولکولی و پایداریهای نسبی برای صورتبندیهای پایدار سیس انول در مولکولهای تری فلوئوروبنزوئیل استون و -مشتقات هالوژنه توسط نظریه تابعی چگالی (DFT) و در سطح B3LYP/6-311++G** انجام شد. در این مولکولها، تنها ...

The molecular structure and intramolecular hydrogen bond strength of 2-(((1-phenylethyl)imino)methyl)phenol, as a

Schiff base with a chiral atom, has been studied by calculation methods, at B3LYP/6-311++G** level ...