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Refractive indices, molar volumes and molar refractions of binary liquid mixtures: concepts and correlationsElectronic supplementary information (ESI) available: Table of data (S1) and figures (S1–S5). See http://www.rsc.org/suppdata/cp/b2/b208765k/Presented in part at the 17th IUPAC Conference on Chemical Thermodynamics, July 2002, Rostok, Germany.

“…small or f is not too non-linear between n 1 and n 2 ; and differentiation of eqn. (7) shows that to first order the sign of D f n is also opposite to that of D(V m /R). Figs.…”

“…Interest thus centres on this latter deviation and, in view of eqn. (7) and our ultimate aim of clarifying the significance of Dn, on that of the reduced free volume, D[(V m À R)/R], which is given by…”

“…The ease with which the refractive index n of a liquid can be measured accurately and precisely (typical errors are nowadays less than 0.00002) has led to increased interest in theoretical and empirical correlation of n with properties that are more difficult to measure directly, particularly in relation to those excess properties of binary mixtures that throw light on intermolecular interactions. Efforts in this area have included correlation of refractive index with density, 1,2 surface tension [3][4][5] and dielectric permittivity, 6,7 the use of n to calculate the molecular composition of hydrogen-bonded complexes, 8,9 and, in particular, the use of several well-known mixing rules 1 for n that allow more or less accurate prediction [10][11][12] of excess molar volume V m E (or, vice versa, the prediction of n from density data). 13,14 Refractive index and V m E data are in fact often reported together [15][16][17][18][19][20] even though, surprisingly, it is unusual to interrelate them for discussion of results.…”

Free Energy Calculations and Conformational Analysis of Dibenzo-30-crown-10 with Sm2+, Eu2+, and Three Halide Salts in THF Using the AMOEBA Force Field

“…DB30C10 was also parameterized with poltype2 (Figure S7) but validated against quantum mechanical (QM) calculations due to the lack of reported experimental data. All QM calculations were performed at the MP2 level of theory using the Psi4 package. , In order to accurately reproduce the dipole moment of THF, multiple basis sets were tested and the cc-PVDZ yielded the closest result compared to the experimental value of 1.7 , (Table ). Overall, during the development of DB30C10 FF parameters, the basis sets used were 6-31G­(d) for optimization, 6-311G­(d) for single-point calculations of electron density, 6-311++G (2d,2p) for the electrostatic potential, 6-31G­(d) for torsion optimization, and 6-311++G­(d,p) for torsion single-point calculations (the fitting step).…”

Combined Theoretical and Experimental Study of Refractive Indices of Water–Acetonitrile–Salt Systems

“…The refractive index, n , defined as the ratio of the speed of light in vacuo c 0 to the speed of light in the material c , is one of the most fundamental properties of pure liquids and their solutions and has been measured and interpreted since the early 19th century. − This optical property can be measured for a small amount of sample in wide ranges of temperatures and pressures with high precisions − (typical errors are nowadays less than 10 –5 ) and contains information about intermolecular interactions; − it is also closely related to other electrical and thermophysical properties, such as dielectric permittivity, , density, − and surface tension. , Therefore, some solutions, whose properties are otherwise difficult to measure directly, can be more easily identified by knowing their n values. With many current and potential applications of solvent mixtures in analytical chemistry − and industrial processes, − such as the design of biological environments , and the search for greener liquid media, the subject is receiving renewed interest both theoretically − and experimentally. − …”