Results 51 to 60 of about 5,976 (269)
Angewandte Chemie, EarlyView.A five‐membered digermacycle exhibits an unusual 4π electron delocalization enabled by σ*(Ge–C)–π coupling within a nearly planar framework. Combined experimental and theoretical analyses reveal a continuous cyclic delocalization pathway, highlighting σ*–π interactions as a design principle for aromatic stabilization beyond classical π‐conjugated ...
Daichi Uchida +2 more
wiley +2 more sources
Simulating the nanomechanical response of cyclooctatetraene molecules on a graphene device [PDF]
, 2018 We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations.
Cohen, Marvin L. +2 more
core +3 more sources
Journal of the American Chemical Society, 2020 Benzene exhibits a rich photochemistry which can provide access to complex molecular scaffolds that are difficult to access with reactions in the electronic ground state. While benzene is aromatic in its ground state, it is antiaromatic in its lowest ππ*
T. Slanina +14 more
semanticscholar +1 more source
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]
, 2010 Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick +4 more
core +1 more source
Evolution in the structural and bonding properties of Aluminum-Lithium clusters
, 2003 We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular dynamics within the
Chacko, S. +2 more
core +1 more source
The correlation theory of the chemical bond [PDF]
, 2017 The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals.
Barcza, Gergely +4 more
core +2 more sources
Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene [PDF]
Journal of the Serbian Chemical Society, 2015 The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-), bis(η5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp∙) and bis(η5-cyclopentadienyl)cobalt(II) (Co(Cp)2) has ...
Anđelković Ljubica +3 more
doaj +1 more source
Physical Chemistry, Chemical Physics - PCCP, 2020 The induced magnetic field of C2N (N = 3-14) carbon rings was dissected to contributions from out-of-plane and in-plane π orbitals revealing two concurrent long range shielding or deshielding cones as a manifestation of the dual aromatic and antiaromatic
N. D. Charistos, À. Muñoz-Castro
semanticscholar +1 more source
Predicting the reducing power of organic super electron donors [PDF]
, 2016 The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory.
Anderson, Greg M +3 more
core +1 more source
Cyclo[48]carbon—Evaluation of Its Inherent Magnetic Behavior and Anisotropy from DFT Calculations
ChemistryCyclo[48]carbon (C48) exhibits an aesthetically pleasant structure featuring a cyclic polyyne, and it serves as a prototypical medium-sized ring that moves us towards an understanding of its overall magnetic behavior in a challenging molecular shape ...
Peter L. Rodríguez-Kessler +1 more
doaj +1 more source