Amides are important atmospheric organic-nitrogen compounds. Hydrogen bonded complexes of methanol (MeOH) with amides (formamide, N-methylformamide, N,N-dimethylformamide, acetamide, N-methylacetamide and N,N-dimethylacetamide) have been investigated. The carbonyl oxygen of the amides behaves as a hydrogen bond acceptor and the NH group of the amides acts as a hydrogen bond donor. The dominant ...

in this paper the density and temperature dependencies of surface tension are investigated. using the lennard-jones (12,6), as an effective pair interaction potential, a linear expression is derived for isotherms of g /r2  versus r2 for some normal and chlorofluorocarbons (cfcs) fluids, where  is surface tension and r = 1/v is molar density. the linearity behavior of the derived equation is wel...

Local stretching modes for 69 different DH single bonds and 58 H· · ·A H-bonds are calculated at the ωB97X-D/aug-cc-pVTZ level of theory to describe the changes in donor D and acceptor A upon forming the hydrogen-bonded complex. The intrinsic strength of the DH and AH interactions is determined utilizing the properties of a well-defined set of local, uncoupled vibrational modes. The local mode ...

we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++‏‏g** level ...

Hydrogen-bond acidic polymers are important high affinity materials sensitive to organophosphates in the chemical warfare agent sensor detection process. Interactions between the sensor sensitive materials and chemical warfare agent simulants were studied by inverse gas chromatography. Hydrogen bonded acidic polymers, i.e., BSP3, were prepared for micro-packed columns to examine the interaction...

The program HBexplore is a new tool for identifying and analyzing hydrogen bonding patterns in biological macromolecules. It selects all potential hydrogen bonds according to geometrical criteria. The hydrogen bond table can then be subjected to further automatic or interactive analysis tools. These tools include the calculation of mean values and distributions of geometrical hydrogen bond para...

The crystal structures of quinolinium 3-carboxy-4-hydroxybenzenesulfonate trihydrate, C9H8N + C7H5O6S 3H2O, (I), 8-hydroxyquinolinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate, C9H8NO + C7H5O6S H2O, (II), 8-aminoquinolinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate, C9H9N2 + C7H5O6S 2H2O, (III), and 2-carboxyquinolinium 3-carboxy-4-hydroxybenzenesulfonate quinolinium-2-carboxylate, C1...