68 research outputs found
Chiroptical Properties and Conformation of 4,5-Saturated Derivatives of 5-Aryl-1,4-benzodiazepin-2-ones
CD spectra of a series of 5-aryl-7-chloro-l,3,4,5-tetrahydro-
2H-l,4-benzodiazepin-2-one derivatives having different substituents
at positions 1, 3, 4, and 5 were studied. The absolute configuration
at C-5 of two homochiral analogues, 1 and 2, having
enantiomorphous ring conformations was determined on the basis
of chiroptical correlations and theoretical calculations. The latter
have shown that the optical activity mainly originates from the
one-electron mechanism and is determined by the helicity of the
diazepine ring, i. e. by the inherent chirality of the partial chromophore 4-chloro-N,2-dimethyl-formanilide. Exciton inter action s
between transitions of the two arornatic chromophores A and C
also give a significant contribution to chiroptical properties. By applying simple chiroptical rules dedueed from experimental
spectra and supported by calculations, the stereochemistry (absolute
conformation and configuration), of 3,5-disubstituted cis and
trans epimeric pairs (7-17) was revealed
Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond
The topological partitioning of electronic properties approach at Hartree-Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow between the water monomers is most significant along the direction of the hydrogen bond. The molecular polarizability of the molecules in the dimer is reduced owing to formation of the hydrogen bond
Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals
Journal URL: http://jcp.aip.org/jcp/staff.js
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