¹³C‐¹³C‐Spin‐Spin‐Kopplungskonstanten durch eine Bindung im Penta‐methin‐merocyanin

Abstract

13C‐13C‐Spin‐Spin Coupling Constants Through One Bond in Pentamethin‐merocyanine.

High first‐hyperpolarizabilities of thiobarbituric acid derivative‐based donor‐π‐acceptor nonlinear optical‐phores: Multiple theoretical investigations of substituents and conjugated bridges effect

“…[52] In addition, the variation of static first-hyperpolarizability has been explained satisfactorily in terms of the PBE38/aug-cc-pVDZ level calculated spectroscopic properties in the light of the sum-over-states (SOS) method [53] and two-level F I G U R E 1 Chemical structures and ground state geometries of the D-series model. [54,55] Moreover, experiments have clearly demonstrated that the medium influences to a large extent the molecular geometry, [56][57][58][59][60] and as a direct consequence, to the NLO properties. [61][62][63] Namely, calculations on isolated molecules (ie, in the "gas phase") are helpful, but far from being able to reproduce accurately experimental data, such as the results of solvent-dependent hyperpolarizability measurement.…”