Study of bifurcated hydrogen bonding in co-crystals with chloranilic acid

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

study of dna interaction with ethylenediaminetetraacetic acid and sesamol food additives

برهمکنش dnaتیموس گاوی طبیعی (ct-dna) با اتیلن دی آمین تترااستات (edta)در بافرtris-hcl با 8/7 ph ( دراین ph،edta به نمک دی سدیم تبدیل می شود) وسسامول در بافر tris-hcl با4/7 ph مورد بررسی قرار گرفته است. edta و سسامول استفاده فراوانی در تکنولوژی غذایی و صنعت شیمیایی دارند. مدل اتصال dna مربوط بهedta بوسیله اسپکتروفتومتری جذب، دورنگ نمایی حلقوی(cd)، ویسکومتری وژل الکتروفورز بررسی شده است. طیفuv ...

Hydrogen bonding in two solid phases of phenazine-chloranilic acid (1/1) determined at 170 and 93 K.

The crystal structures in two solid phases, i.e. phase II stable between 146 and 253 K and phase IV below 136 K, of the title compound [phenazine-chloranilic acid (1/1), C12H8N2.C6H2Cl2O4, in phase II, and phenazinium hydrogen chloranilate, C12H9N2+.C6HCl2O4-, in phase IV], have been determined. Both phases crystallize in P2(1), and each structure was refined as an inversion twin. In phase II, ...

Knowledge-based model of hydrogen-bonding propensity in organic crystals.

A new method is presented to predict which donors and acceptors form hydrogen bonds in a crystal structure, based on the statistical analysis of hydrogen bonds in the Cambridge Structural Database (CSD). The method is named the logit hydrogen-bonding propensity (LHP) model. The approach has a potential application in identifying both likely and unusual hydrogen bonding, which can help to ration...

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...