Results 61 to 70 of about 2,231 (184)
Contemplation on some cyclic N8 isomers-A DFT treatment
Defence Technology, 2018 Various cyclic N8 isomers are considered at the levels of B3LYP/6–311++G(d,p) and B3LYP/cPVTZ. Some energies and molecular orbital properties are obtained. The structures are found to be stable in the singlet state but mostly unstable in the triplet. The
Lemi Türker
doaj +1 more source
Chemistry – A European Journal, EarlyView.ABSTRACT Molecules that violate Hund's rule by exhibiting an inverted singlet–triplet gap (STG), where the first excited singlet (S1${\rm S}_1$) lies below the triplet (T1${\rm T}_1$), are rare but hold great promise as efficient fifth‐generation light emitters.
Atreyee Majumdar +1 more
wiley +1 more source
Highly-conducting molecular circuits based on antiaromaticity
Nature Communications, 2017 Antiaromatic molecules are predicted to have unusual charge transport properties, but are notoriously unstable and reactive. Here, the authors successfully fabricate an antiaromatic molecular circuit, based on a macrocyclic complex, displaying much ...
Shintaro Fujii +8 more
doaj +1 more source
Chain Versus Ring: Characterization of a Meta‐Phenylene Ladder Polymer and Its Octameric Macrocycle
Chemistry – A European Journal, EarlyView.The synthesis and comprehensive spectral and photophysical analysis of a methyl‐substituted ladder meta‐phenylene macrocycle (MeLMMP) and its polymer analogue (MeLPMP) show that, despite differing topologies (macrocycle vs. polymer), both display nearly identical electronic and photophysical properties due to cross‐conjugation.
Paulo D. Nunes Barradas +4 more
wiley +1 more source
ChemistryEuropeThe rectangular cyclobutadiene (CBD, C4H4) is a unique moiety for building nonbenzenoid polycyclic conjugated hydrocarbons with interesting electron‐accepting properties.
Yikun Zhu +4 more
doaj +1 more source
Large-scale first principles configuration interaction calculations of optical absorption in boron clusters [PDF]
, 2012 We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra.
Shinde, Ravindra, Shukla, Alok
core +1 more source
ChemistryOpen, Volume 15, Issue 4, April 2026.The pictorial illustration of the applications of polymers of intrinsic microporosity extraordinary porous organic polymers with high surface areas, pore radii, pore volumes, high permeability, high diffusivity, high selectivity, and high thermal stability, as suitable filters or purifiers for water contaminated with pharmaceutical and organic dyes ...
Martins O. Omorogie
wiley +1 more source
The homotropenylium cation : a system with a pinched π ring current [PDF]
, 2014 The homotropenylium cation (1, C8H9+) is a key species in the discussion of homoaromaticity. Constrained optimisations around the minimum structure have been performed, varying the size of the gap spanned by the CH2-bridge and optimising all other ...
Baker, Jon +4 more
core +3 more sources
Storing the wisdom: chemical concepts and chemoinformatics [PDF]
, 2018 The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts ...
David Bawden
core +1 more source
Chiral Nanohoops as an Efficient Spin Polarization System
Advanced Functional Materials, Volume 36, Issue 25, 26 March 2026.Chiral conjugated nanohoops with a central dibenzopentalene unit exhibit 90% spin polarization at low voltage and high conductivity. These properties make them ideal components in molecular spintronics applications. Abstract A central challenge in molecular spintronics is to achieve a high spin polarization at low operating voltages and ambient ...
Anu Gupta +4 more
wiley +1 more source