Quarterly Journal of the Chemical Society of London, Part 1, Pages 2077-3028 |
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Page 2241
... calculated mean values of AH ° . The latter have a maximum scatter of ca. 1 kcal . mole - 1 when calculated from the values of K taken in pairs . To this order of accuracy ( i.e. , ca. 3 cal . mole1 deg . - 1 ) AS ° is zero for both ...
... calculated mean values of AH ° . The latter have a maximum scatter of ca. 1 kcal . mole - 1 when calculated from the values of K taken in pairs . To this order of accuracy ( i.e. , ca. 3 cal . mole1 deg . - 1 ) AS ° is zero for both ...
Page 2566
... calculated dipole moment of the molecule is 2.071 D. The highest bonding orbital is of a type with energy -12.0 ev . Ex- tended Hückel calculations on the same compound give orbital energies which agree fairly well with those above ...
... calculated dipole moment of the molecule is 2.071 D. The highest bonding orbital is of a type with energy -12.0 ev . Ex- tended Hückel calculations on the same compound give orbital energies which agree fairly well with those above ...
Page 2567
... calculated in the same manner as in method 1. For all the methods the charges and bond orders were calculated by use of the Mulliken Population Matrix 14 and thus they are directly comparable with those generated by the Gaussian orbital ...
... calculated in the same manner as in method 1. For all the methods the charges and bond orders were calculated by use of the Mulliken Population Matrix 14 and thus they are directly comparable with those generated by the Gaussian orbital ...
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absorption acetate acetone acetonitrile acid adduct Amer analysis angles anion aqueous assigned band benzene bond lengths bromide bromine Calc calculated carbon carbonyl cation Chem chemical Chemistry chloride cm.¹ co-ordination cobalt cobalt(II complexes compounds concentration copper(II crystal dichloromethane dimethylformamide dithiolene electronic energy equation ethanol ether EXPERIMENTAL Fe3+ Figure formation frequency Gibbsite H₂O halides hydrogen atoms i.r. spectra Inorg intensity interaction iodomethane isomer k₁ kcal kinetics lattice ligand magnetic measured metal methyl mixture mmole modes molecular molecule molybdenum Mössbauer n.m.r. spectra nitrogen observed obtained octahedral orbital oxide parameters pentafluoride perchlorate phosphine Phys pK'a plane potassium powder prepared protons pyridine Raman rate constants reaction recrystallised resin room temperature salt samples shift shown similar sodium solid solution solvent species spectra spectrum stretching structure suggested symmetry Table tetrahydrofuran thiocyanate triphenylphosphine values vibrations X-ray yellow