Publications related to Resonance (chemistry)

Role of Carbonyl Compounds for N-Nitrosamine Formation during Nitrosation: Kinetics and Mechanisms

Urs von Gunten, Florian Frédéric Vincent Breider, Yishuai Pan

N-Nitrosamines are potential human carcinogens frequently detected in natural and engineered aquatic systems. This study sheds light on the role of carbonyl compounds in the formation of N-nitrosamines by nitrosation of five secondary amines via different ...

2024

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

The fundamental relation between electrohelicity and molecular optical activity

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Vladimir N. Strocov, Neeraj Kumar

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Structural Order of the Molecular Adlayer Impacts the Stability of Nanoparticle-on-Mirror Plasmonic Cavities

Christophe Marcel Georges Galland, Magalí Alejandra Lingenfelder, Sachin Suresh Verlekar, Fernando Pablo Cometto, Karla Banjac, Aqeel Ahmed

Immense field enhancement and nanoscale confinement of light are possible within nanoparticle-on-mirror (NPoM) plasmonic resonators, which enable novel optically activated physical and chemical phenomena and render these nanocavities greatly sensitive to m ...

AMER CHEMICAL SOC2021

Isolation and characterization of diazoolefins

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Zhaowen Dong, Paul Varava

Diazoolefins tend to be highly reactive compounds that rapidly lose dinitrogen. So far, most experimental evidence for diazoolefins is indirect, via trapping experiments. Here we show that diazoolefins are observed to form in reactions of N-heterocyclic ol ...

2021

Trisubstituted geminal diazaalkene derived transient 1,2-carbodications

Shubhajit Das

The coulombic repulsion between two adjacent cation centres of 1,2-carbodications is known to decrease with pi- and/or n-donor substituents by a positive charge delocalization. Here we report the delocalization of the positive charge of transient 1,2-carbo ...

Royal Society of Chemistry2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

Principal Descriptors of Ionic Liquid Co-catalysts for the Electrochemical Reduction of CO2

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Serhii Shyshkanov, Dmitry Vasilyev, Erfan Shirzadi

Electrochemical reduction of carbon dioxide (CO2RR) is promoted by ionic liquid (IL) co-catalysts, and several mechanisms have been proposed to explain their role. Due to the complexity of the CO2RR and the limited number of active IL co-catalysts, a conse ...

AMER CHEMICAL SOC2020

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Yasemin Saygili, Hui-Seon Kim, Bowen Yang, Jiajia Suo

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Lead-Oxygen Bond Length Distributions of the Relaxor Ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) from Pb-207 Nuclear Magnetic Resonance

David Lyndon Emsley, Brennan James Walder, Claudia Esther Avalos

We investigate changes in the local environment of Pb-207 sites in the relaxor ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) using variable temperature magic angle spinning nuclear magnetic resonance. We observe a Gaussian distribution of Pb-207 chem ...

AMER CHEMICAL SOC2019

Amplitude analysis of B-s(0) -> K-S(0) K-+/-pi(-/+) decays

Olivier Schneider, Aurelio Bay, Yiming Li, Guido Haefeli, Frédéric Blanc, Christoph Frei, Tatsuya Nakada, Michel De Cian, Luca Pescatore, Chitsanu Khurewathanakul, Veronica Sølund Kirsebom, François Fleuret, Matthieu Philippe Luther Marinangeli, Minh Tâm Tran, Elena Graverini, Pietro Marino, Federico Leo Redi, Renato Quagliani, Plamen Hristov Hopchev, Federico Betti, Maxime Schubiger, Guido Andreassi, Aravindhan Venkateswaran, Violaine Bellée, Luis Miguel Garcia Martin, Olivier Göran Girard, Vitalii Lisovskyi, Axel Kuonen, Katharina Müller, Preema Rennee Pais, Jian Wang, Pavol Stefko, Mingkui Wang, Tara Nanut, Zhirui Xu, Maria Elena Stramaglia, Yi Zhang, Vladimir Macko, Guillaume Max Pietrzyk, Lei Zhang, Lino Ferreira Lopes, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

Anne-Clémence Corminboeuf, Ganna Gryn'ova

Highly conductive single-molecule junctions typically involve pi-conjugated molecular bridges, whose frontier molecular orbital energy levels can be fine-tuned to best match the Fermi level of the leads. Fully saturated wires, e.g., alkanes, are typically ...

AMER CHEMICAL SOC2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Scanning near-field optical microscopy with new probes and feedback modes

Anton Smirnov

Scanning Near-field Optical Microscopy (SNOM) technique enables to overcome Abbe diffraction limit of far-field optics as well as to obtain simultaneously optical and topographical images. While the optical resolution of the method is limited by the apertu ...

EPFL2019

First-principles calculations of iodine-related point defects in CsPbI3

Joachim Maier, Alessandro Senocrate

We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the presence of neutral interstitial I ...

2019