Bacteriochlorophylls (BChls) play an important role as light harvesters in photosynthetic bacteria. Interestingly, bacteriochlorophylls (BChls) a, b, and g selectively tune their visible (Qx) and near IR (Qy) absorption bands by the substituent changes. In this paper, we theoretically study the mechanism for the selective control of the absorption bands. Density functional theory (DFT) and time...

The design of an original molecular architecture featuring unusual sterically congested C(sp2)–C(sp3) stereogenic axis with six high rotational barriers results in the formation stereoisomers. configuration this can be controlled by transition metal catalysis and one stereoisomer produced selectively.

We report on the experimental evidence of the role of rotational alignment of the gas-phase molecules in the interaction of propylene with Ag(001). Molecular alignment has been controlled by a velocity selection of the impinging molecules, flying in a supersonic seeded molecular beam. The experimental findings indicate that at low surface coverage the sticking probability is independent of mole...

The concept of configuration of groups which is defined in terms of finite partitions and finite strings of elements of the group is presented by Rosenblatt and Willis. To each set of configurations, a finite system of equations known as configuration equations, is associated. Rosenblatt and Willis proved that a discrete group G is amenable if and only if every possible instance of its configur...

Size-inconsistency effects in molecular properties for states with valence-Rydberg mixing: The low-lying pi-> pi * states of ethylene and butadiene. Ab initio results for the low-lying I B I u states of ethylene are used to discuss size-inconsistency effects on calculated molecular properties for states where valence-Rydberg mixing is important. Results for the expectation value of x 2 , x bein...

In this thesis, we present computationally efficient methods for visualization and simulation of molecular interactions in virtual environments with haptic feedback. In our simulations, the haptic device is used to guide a rigid ligand molecule into a receptor site while the molecular forces acting on the ligand molecule are scaled and reflected to the user in real-time. We demonstrate that the...

The title mol-ecule, C(24)H(29)N(3)O(6), has a nearly planar ten-atom C(3)N(3)O(4) core, on account of both N-H groups forming six-membered-ring intra-molecular hydrogen bonds to carbamate carbonyl O atoms. The absolute configuration was determined from resonant scattering of light atoms in Mo Kα radiation, agreeing with the configuration of starting materials.

(-)-5-Methyl-6,7-dihydro-5H-dibenz[c,e]azepine 4, a new secondary amine featuring an axis-center stereochemical relay, was prepared enantioselectively from 2'-acetylbiphenyl-2-carboxylic acid, using (R)-2-phenylglycinol as an auxiliary for the control of both elements of chirality. The biaryl axis in 4 preferentially adopts the aS-configuration, with the methyl substituent pseudoequatorial, but...

The title compound, C(15)H(13)BrClNO, is a Schiff base derived from the condensation of equimolar quanti-ties of 3-bromo-5-chloro-salicylaldehyde and 1-phenyl-ethanamine. The structure displays a trans configuration with respect to the imine C=N double bond. The N atom is also involved in an intra-molecular O-H-N hydrogen bond, which stabilizes the configuration of the compound.