Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

In order to develop a sensor for the detection of toxic N₂O molecules, the interaction of pristine and Aldoped BN nanosheets with an N₂O molecule was investigated using density functional theory calculations. It was found that unlike the pristine sheet, the Al-doped sheet can effectively interact with the N₂O molecule so that its electronic properties and conductivity are dramatically changed. Webelieve that replacing a B atom of the BN sheet with an Al atom may be a good strategy for improving the sensitivity of these nanosheets toward N₂O, which cannot be trapped and detected by the pristine sheet.     

DFT Study of Adsorption of (4E,6E)-4-(4-Hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine on BN(6,6-8) Nanotube

Russian Journal of Physical Chemistry A - In the current study, the adsorption properties of the molecule (4E,6E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine (AZO) on...     

Computational design of a new pedal-like nanorobot based on nitrogen inversion

Ab initio calculations are employed to investigate nitrogen inversion as a configuration change that can supply an infinitely useful switchable control mechanism for some complex systems. In this paper, the design of a new pedal-like nano-scale robot is discussed based on nitrogen inversion. This work introduces the design of a nano pedal in which different structures of the arms created two diverse kinds of pedals: a) nano pedal without intersectional motion and b) nano pedal with intersectional motion. In (a), due to stereo repellent in the two pedal arms, they were unable to pass each other and could only move back and forth in one direction. However, in (b), due to an increase in the axis connecting the two arms, the issue of stereo repellent of nitrogen was looked over and the arms could pass each other and moved in a larger domain.     

EVALUATION OF THE STRUCTURE AND CHARACTERISTICS OF CIRCUMTRINDENE DERIVATIVES: A DFT STUDY

Journal of Structural Chemistry - The structures and properties of Circumtrindene derivatives were studied at M062X/6-31+G(d,p) level of theory. The UV spectra of compounds were simulated by TD DFT...     

Design of a new rotary molecular machine based on nitrogen inversion: a DFT investigation

Ab initio calculations are employed to investigate nitrogen inversion as a configuration change that can supply an extremely useful switchable control mechanism for some complex systems. In this paper, the design of a new artificial rotary molecular machine based on nitrogen inversion is discussed. The introduced design of a molecular rotator is based on the reciprocating motion of a substituent due to the inversion phenomenon, leading to the rotary motion in the molecule. Since simple secondary amines easily face the inversion process at room temperature, aziridine is selected as the initial driver for the molecular motion. The most obvious finding from this study is that, following the displacement of the substituent attached to the aziridine nitrogen atom, two rotary motions occurr in the molecule, one clockwise and another counterclockwise with a 39.52° to 150.09° angle domain.     

Design of a new dihedral-angle-controlled molecular scissors: A DFT investigation

DFT calculations are employed to investigate the effects of the addition of a photoisomerizable stilbene unit to Aida′s molecular scissors on relative energies, dipole moments, and kinetic stability according to HOMO-LUMO energy gaps and amplitude of the open-close motion of blade moieties. The most obvious finding emerging from this study is the coming into existence of a new pair of molecular scissors operated by two photoswitchable units. Based on photoisomerization of azobenzene and stilbene units, four conformations appear for these new molecular scissors: cis–cis, cis–trans, trans–cis, and trans–trans. The HOMO-LUMO energy gaps promise that all isomers are kinetically stable. The other important finding is that in these new molecular scissors the dihedral angle between the two blade moieties can be controlled and measured through the open-close motion and the blade parts can adopt two middle states in addition to open-close forms.