Solvent Effect on the Electronic Polarizability of Benzonitrile

نویسندگان

  • Y. J. Alvarado
  • P. H. Labarca
  • N. Cubillán
  • E. Osorio
چکیده

In this study, the static and dynamic electronic polarizability of benzonitrile is reported. This property was determined using refraction index measurements of neat benzonitrile and CCl4, THF, C6H12 and CH3CN diluted solutions. The real refractive index of pure benzonitrile was obtained by refractometry, FTIR transmission spectroscopy and Kramers-Krönig transform. These results indicate that the vibrational contribution to the visible refraction is very small, and the electronic polarizabilities calculated with these values agree with reported values. In binary mixtures, the polarizability of benzonitrile was obtained with the refractometric method proposed by Singer and Garito at five frequencies to obtain the dispersion curve. The local field effects were tested within the Onsager and Lorentz local field approach. The static properties in each solvent was obtained by extrapolation of the Cauchy-type dispersion curve to zero frequency, which gave a monotonic increased as a function of the squared frequency. The polarizabilities obtained in this work agree well with theoretical and experimental data, reported by other authors. The static and dynamic electronic polarizability of benzonitrile was found to be little affected by the dielectric nature of the solvent, and the electric deformability is similar to that of the benzene molecule. The effect of the replacement of the C—H group by N in 4-cyano-pyridine and benzonitrile molecules is discussed.

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

Effect of Solvent polarities on the molecular properties of 2-(2-nitrovinyl) furan

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

متن کامل

Theoretical Calculations of Refractive Index of Synthesized One and Two Substituted Derivatives of Functionalized Bithiophene Compounds

In order to study the variation of electronic properties, a set of bithiophene derivatives has been ‎developed. Here, the effect of substitution on the aromaticity properties of some cyclic ‎bithiophene derivative compounds was investigated using theoretical calculations. Calculations ‎were performed at B3LYP/6-31+G (d,p) level; and calculated properties included energy, dipole ‎moment, total c...

متن کامل

Solvent structural relaxation dynamics in dipolar solvation studied by resonant pump polarizability response spectroscopy.

Resonant pump polarizability response spectroscopy (RP-PORS) was used to study the isotropic and anisotropic solvent structural relaxation in solvation. RP-PORS is the optical heterodyne detected transient grating (OHD-TG) spectroscopy with an additional resonant pump pulse. A resonant pump excites the solute-solvent system and the subsequent relaxation of the solute-solvent system is monitored...

متن کامل

A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability

Electron transfer (ET) reactions and optical transitions are considered in chromophores with both the dipole moment and the electronic polarizability varying with the transition. An exact solution for reaction free energy surfaces of ET along a reaction coordinate has been obtained in the Drude model for the solute and solvent polarizabilities. The ET surfaces manifest the following effects of ...

متن کامل

A study of energy gap, refractive index and electronic polarizability of ternary chalcopyrite semiconductors

A simple relation between the optical electronegativity, energy gap, refractive index and electronic polarizability is given for ternary chalcopyrite semiconductors. Energy gap has been evaluated from the optical electronegativity whereas refractive index and electronic polarizability values have been evaluated from the energy gap by proposing a linear relation between them. The calculated valu...

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:

دوره   شماره 

صفحات  -

تاریخ انتشار 2003