Note on the energy density in the solvent induced by a solute.

نویسندگان

  • B Widom
  • Dor Ben-Amotz
چکیده

The question of how far the effect of the presence of a solute molecule propagates into the solvent is studied in a lattice model that had been used earlier to describe hydrophobic interactions. The local energy density in the model solvent is obtained as an explicit function of distance from the solute and is found to decay to its bulk-phase value with the same decay length as that of the solvent-mediated part of the potential of mean force between a pair of solute molecules. The integrated deviation of the energy density from its bulk-phase value is evaluated in Bethe-Guggenheim approximation and shown to be identical to the energy change accompanying the dissolution of the solute as obtained from the temperature dependence of its solubility.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives

ABSTRACT The solvatochromic behaviour of two ketonic derivatives of benzodiazepine namely 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (Clobazam®) and 5,(2-chlorophenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one (Clonazepam®) were analysed in some selected solvents of different polarities using UV-Visible spectroscopy and DFT computational techniques. The solute-solvent interacti...

متن کامل

Using Implicit/Explicit Salvation Models to Theoretical Study Tautomerism in 7H-purine-2, 6-diamine

A theoretical study at the B3LYP/6-31++G(d,p) level was performed on the tatumerization of 7H-purine-2, 6-diamine into 9H-purine-2, 6-diamine. Such a tautomerism can take place via three different pathways namely A, B, and C. The energetic results associated with the gas phase reveal that pathways A, B, and C display a very high activation Gibbs free energy of 45.1, 68.6 and 48.9 kcal/mol, resp...

متن کامل

Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline

The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between...

متن کامل

Energy Study at Different Temperatures for Active Site of Azurin in Water, Ethanol, Methanol and Gas Phase by Monte Carlo Simulations

The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...

متن کامل

Prediction of Satranidazole Solubility in Water-Polyethylene Glycol 400 Mixtures Using Extended Hildebrand Solubility Approach

       The Extended Hildebrand Solubility Parameter Approach (EHSA) is used to estimate the solubility of satranidazole in binary solvent systems. The solubility of satranidazole in various water-PEG 400 mixtures was analyzed in terms of solute-solvent interactions using a modified version of Hildebrand-Scatchard treatment for regular solutions. The solubility equation employs term interaction ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Proceedings of the National Academy of Sciences of the United States of America

دوره 103 50  شماره 

صفحات  -

تاریخ انتشار 2006