A system of physical chemistry. By W. C. McC. Lewis. vol. II., Thermodynaics. Third edition. Textbooks of Physical Chemistry. Pp. viii.+454. (London: Longmans, Green and Co. 1920.) Price 15s. net

Partington, J. R.

doi:10.1002/jctb.5000400521

Cited by 10 publications

(19 citation statements)

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“…The incremental behaviour of R m was noted many years ago [18,19] and extensive tables of additive atom and group refractions are available [20]. It is thought to be a reasonable model for rationalizing and predicting R M across related groups of molecules, but not adequate for disparate groups of molecules.…”

Section: Monosubstituted Benzenes Furans and Thiophenesmentioning

confidence: 99%

Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules

et al. 2006

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Abstract:We report Density Functional Theory (DFT) studies of the dipole polarizabilities of benzene, furan and thiophene together with a number of substituted and related systems. All geometries were optimized (and characterized) at the B3LYP/6-311g(2d,1p) level of theory and polarizabilities then calculated with B3LYP/6-311++G(2d,1p). For the R-ring systems we find group polarizabilities in the order R = NO 2 ∼ OCH 3 ∼ CN ∼ CHO > NH 2 > OH > H = 0. For systems R-ring-R, <α> differs little from the additivity model, with small positive and negative increments. For systems D-ring-A (where D and A are deactivating and activating groups) we find a positive enhancement to <α> over and above the value expected on the basis of pure additivity for all pairs A and D studied. This enhancement can be increased greatly by extending the length of the conjugated chain to D-ring-CH=CH-ring-A and D-ring-N=N-ring-A systems. Empirical models of polarizability such as AM1 agree badly with the DFT calculations in an absolute sense but give excellent statistical correlation coefficients. Calculated <α>'s also agree well in a statistical sense with the molecular volumes calculated from molecular mechanics force fields Analysis of the results in terms of the π electrons alone is not satisfactory.

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Section: Monosubstituted Benzenes Furans and Thiophenesmentioning

confidence: 99%

Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules

et al. 2006

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“…Values assigned to the various group molar fractions,/~ (i), for methyl and methylene groups and the various halide atoms of interest here may be found in [26].…”

Section: -Cr = -~R(x) + Se2[(-~r(ch2)) -(-~R(x))] (8)mentioning

confidence: 99%

“…6 against group refraction densities, R(i)/V(i), calculated for each group using value for group refractions,/~(i), taken from [26] and group molar volumes, I7(i), tabulated by Exner [25]. Values for the group parameters used in the construction of Figs.…”

Section: -Cr = -~R(x) + Se2[(-~r(ch2)) -(-~R(x))] (8)mentioning

confidence: 99%

NMR chemical shifts of129Xe dissolved in liquid haloalkanes and their mixtures

1997

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Xenon-129 NMR spectra have been measured for solutions containing Xe dissolved in a variety of linear 1-haloalkanes, tx,to-dihaloalkanes, and their mixtures. The data are found to be linearly related to solvent composition expressed as volume fraction of the constituent methyl groups, methylene groups, and halogen atoms. This behavior is consistent with a modš in which the large dispersion force contributions to the chemical shift of 129Xe result ti'oro pair interactions between dissolved Xe atoms and the methyl, and methylene groups, and the halogen atom, from which the solvent molecules ate composed.

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“…(1), for typical values of s 0 % 10 À12 s (see e.g. [19,20]) the following expression can be derived easily:…”

Section: Discussionmentioning

confidence: 98%

“…(6) and (11) with T 2 ¼ 685 K, a ¼ 3:3 and e ¼ 32:2. With the latter we have s 0 ¼ 10 À12 s [19]. It should be noted that, although the maximum vibration frequency of a single atom is about k B T h % 10 13 s À1 , the building unit, responsible for the relaxation process, consists of a number of atoms and, therefore, it has much larger vibration time (respectively lower vibration frequency).…”

Section: Discussionmentioning

confidence: 98%

Thermally modulated differential scanning calorimetry of a glass of composition 45Na2O–40B2O3–10Al2O3–5In2O3

Garkova

Vassilev

Rüssel

et al. 2004

Journal of Non-Crystalline Solids

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A system of physical chemistry. By W. C. McC. Lewis. vol. II., Thermodynaics. Third edition. Textbooks of Physical Chemistry. Pp. viii.+454. (London: Longmans, Green and Co. 1920.) Price 15s. net

Cited by 10 publications

References 0 publications

Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules

Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules

NMR chemical shifts of129Xe dissolved in liquid haloalkanes and their mixtures

Thermally modulated differential scanning calorimetry of a glass of composition 45Na2O–40B2O3–10Al2O3–5In2O3

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