Solvent effects on static polarizability, static first hyperpolarizability and one- and two-photon absorption properties of functionalized triply twisted Möbius annulenes: a DFT study.

The present work aims to study solvent effects on the polarizability (α), static first hyperpolarizability (β) and one- and two-photon absorption (OPA and TPA) properties of a new class of molecules viz. triply twisted Möbius annulenes, recently studied by us in vacuum phase [Kundi et al., Phys.

Packing of Large Two- and Three-Photon Activity Into Smallest Possible Unsymmetrical Fluorene Chromophores.

The quantum chemical study of one-, two-, and three-photon absorption (1PA, 2PA, and 3PA) properties for a set of compact fluorene derivatives (FD) with combination of different donor and acceptor moieties on both sides of fluorene ring system is presented. The main goal of the study is to pack large two-photon (2P) and three-photon (3P) activity into smallest possible chromophore. Linear, quadratic, and cubic response time-dependent density functional theory was used to calculate 1PA, 2PA, and 3PA properties, respectively.

New trans-stilbene derivatives with large two-photon absorption cross-section and non-linear optical susceptibility values--a theoretical investigation.

A detailed theoretical study of linear and non-linear optical susceptibilities (NLOS), one- and two-photon absorption (OPA and TPA) properties for a series of push-pull trans-stilbene (TSB) derivatives with introduction of different electron donor (D) and acceptor (A) groups on either side of the TSB ring system is presented. The objective of the work is to design new TSB derivatives with large TPA cross-section values and to explore their linear and non-linear optical susceptibilities, OPA and TPA properties. We have used linear and quadratic response theory methods and CAM-B3LYP functional in conjunction with the 6-31+G* basis set for all property calculations.

Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide.

The Wittig reaction of cyclopropanone, cyclobutanone and cyclopentanone with phosphorus ylide (Me3P = CH2) in gas phase was investigated computationally at B3LYP/6-31G** level of theory. In the Wittig reaction of cyclic ketones, two transition states (TS1 and TS2), corresponding to formation and decomposition of oxaphosphetane (OP) were located and investigated. Two loosely bound intermediates, a reactant complex (RC) and a product complex (PC) were also found.

Triply twisted Möbius annulene: a new class of two-photon active material--a computational study.

In the present work, we have studied the gas phase one- and two-photon absorption (OPA and TPA) properties of the first two excited states of the triply twisted Möbius annulene molecule (G. R. Schaller, et al.

Theoretical study of the hydroboration reaction of cyclopropane with borane.

The hydroboration of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a three-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed.