The dipole moment of the gas phase water monomer is 1.85 D. When solvated in bulk water, the dipole moment of an individual water molecule is observed to be enhanced to the much larger value of 2.9 +/- 0.6 D. To understand the origin of this dipole moment enhancement, the effective fragment potential (EFP) method is used to solvate an ab initio water molecule to predict the dipole moments for v...

The effect of solvents on photophysical properties namely absorption transition energy, fluorescence transition energy and stoke’s shift of a ketocyanine dye 2,5-di[(E)-1-(4 aminophenyl) methylidine]-1cyclopentanone (2,5-APMC) is analyzed using Lippert-Mataga bulk polarity function, Reichardt’s microscopic solvent polarity parameter and Kamlet’s multiple linear regression approach. The spectral...

morphological changes in polyvinyl butyral (pvb) electrospun nanofibres can be acquired by preparation of pvb spinning solution in different solvents.  accordingly, three solvents, including ethyl alcohol, n-butanol and isopropanol, with diverse physical properties (e.g. boiling point, density, dipole moment and dielectric constant) were used to prepare polyvinyl butyral (pvb) spinning solution...

in this paper, lagrangian and equations describing one-dimensional anisotropic non-heisenberg model are studied. in this study we used the generalized coherent states in real parametrizations and the feynman path integral for these states in su(3) group. these equations describe nonlinear dynamics of non-heisenberg ferromagnetic chain completely. solutions of these equations are magnetic solito...

We report the results of a multidisciplinary research effort where the methods of computational photochemistry and retrosynthetic analysis/synthesis have contributed to the preparation of a novel N-alkylated indanylidene-pyrroline Schiff base featuring an exocyclic double bond and a permanent zwitterionic head. We show that, due to its large dipole moment and efficient photoisomerization, such ...

Dielectric characterisation of polarisable particles, and prediction of the forces and torques exerted upon them, relies on the knowledge of the effective, induced dipole moment. In turn, through the mechanism of depolarisation, the induced dipole moment of a particle is strongly dependent upon its shape. Since realistic shapes create modelling difficulties, the ‘spherical particle’ approximati...

Absorption and fluorescence spectra of quinine sulphate (QSD) have been recorded at room temperature in wide range of solvents of different polarities. The ground-state dipole moment of QSD was obtained from quantum mechanical calculations and the excited state dipole moment of QSD was estimated from Bakhshiev’s and Kawski-Chamma-Viallet’s equations by means of solvatochromic shift method. High...

We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as finite size dipoles, and embedding polarizable ions that consist of Drude oscillators. In qualitative agreement with ab initio calculations of polar solvents and ...

We use ab initio molecular dynamics simulation to calculate the dipole moment of water molecules in one-dimensional hydrogen bonded chains in narrow pores. The electronic charges are partitioned among the water molecules using maximally localized Wannier functions. For water molecules confined to the interior of a carbon nanotube we find an average dipole moment of about 2.7 D, almost 10 % lowe...