Articles written in Journal of Chemical Sciences
Volume 124 Issue 1 January 2012 pp 193-202
In this investigation, a systematic attempt has been made to understand the interaction between adamantane and benzene using both ab initio and density functional theory methods. C-H$\ldots \pi$ type of interaction between C-H groups of adamantane and 𝜋 cloud of benzene is found as the important attraction for complex formation. The study also reveals that the methylene (-CH2) and methine (-CH) groups of adamantane interact with benzene resulting in different geometrical structures. And it is found that the former complex is stronger than the later. The diamondoid structure of adamantane enables it to interact with a maximum of four benzene molecules, each one along the four faces. The stability of the complex increases with increase in the number of benzene molecules. The energy decomposition analysis of adamantane-benzene complexes using DMA approach shows that the origin of the stability primarily arises from the dispersive interaction. The theory of atoms in molecules (AIM) supports the existence of weak interaction between the two systems. The electrostatic topography features provide clues for the mode of interaction of adamantane with benzene.
Volume 132 All articles Published: 9 January 2020 Article ID 0020
This paper reports designing a series of new D-p-A topology-based metal-free organic dye molecules using ullazine and perylene by DFT methods. This work emphasizes the combination of ullazine analogs as donors and perylene dicarboxylic anhydride as an acceptor along with acetylene linker as p-bridgefor DSSC applications. The structural and optoelectronic properties of dyes before and after adsorption on to TiO2 semiconductor have been investigated. The screening of the designed dyes is carried out based on the energy gap (Eg), maximum absorption wavelength (kmax), light-harvesting efficiency (LHE), excited-state lifetime (s), the free energy of electron injection (DGinj) and regeneration (DGreg). DFT results reveal that the presence of ullazine analogs as a donor reduces the energy gap (Eg) and leads to red-shift in absorptionmaximum. Further, two different binding modes of dye molecules with (TiO2)38 cluster have been investigated to unravel the binding associated changes in the electronic structure. The results show that the completely dissociated bidentate bridging (CBB2) mode is more favorable, which contains two carboxylic groups.Findings emphasize the remarkable charge transfer characteristics which favors the fast electron injection from excited dye to the conduction band of TiO2. For the first time, this study provides comprehensive structural and electronic information combined with the Dye-TiO2 interactions for the development of perylene based dyes for DSSC applications
Volume 132, 2020
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