256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

Physical Organic Chemistry: Calculations, Mechanisms, Photochemistry & High-Energy Species

Dynamics simulations of reactive intermediates: From cryogenic matrices to co-solvents

Perspectives in computational study of reaction mechanisms: How predictive can we be?

Statistical analysis of semiclassical dispersion corrections

Non-statistical dynamics and aromaticity as the reaction driving force on the mechanism of the Zimmerman Di-π-methane rearrangement

Towards the computational design of highly fluorescent rhodopsins

Taming peroxides with stereoelectronic effects: Stereoelectronic control in the ozone-free synthesis of ozonides

Role of the rich athermal ground-state chemistry in the photochemistry of the thioformaldehyde S-oxide sulfine

Optimizing 1,3-dipolar cycloadditions of diazoacetamides for chemical ligation

Rational design of near-infrared absorbing D-π-A organic dye molecules

Let's shake things up: An investigation into solid-state Grignard chemistry

Design and synthesis of high-performance hole blocking materials with high triplet energy and glass transition temperature for blue phosphorescent organic light-emitting diodes

Synthesis of a TEMPO radical containing polymer for a potential organic radical battery

Spectrophotometric study of pH dependent artificial anthocyanidins for dye-sensitized solar cells

Photochemistry of polyazido-aromatic compounds

Computational studies of intermolecular Diels–Alder reactions of α-amido acrylates

Mechanochemical synthesis of ultralight boron imidazolate structures

Understanding the thermodynamics of stepwise mechanochemical transformations

Understanding mechanochemical syntheses using in situ X-ray diffraction and spectroscopy

Understanding the stepwise mechanism in the formation of halogen-bonded organic cocrystals by mechanochemistry

Real-time in situ monitoring of solid-state reactions: Accelerated aging vs. mechanical milling

Mechanochemistry as an alternative approach to the synthesis of porous metal-organic materials

Reaction of carbenes with Lewis acids: Isolation and spectroscopic characterization of antiaromatic molecules

Sulfur reactivity and mesomerism in automated kinetic model generation

Dipyridinium phenanthrene dihydrodioxin (PDHD): Synthesis, photochemistry, DNA binding and cleaving properties

Trifluoromethyl anion (CF3−): What we do and do not know

Bent bond and the antiperiplanar hypothesis: A novel approach in the comprehension of glycosides reactivity at the anomeric center

Halogen bonding in single electron transfer

Solvent effect and electronic modulation of amide bond resonance in DEET analogs

Generation and reactions of a pyramidalized alkene

Ligand coupling at phosphorus: Mechanism, selectivity and orbital symmetry

Superhydrophobic photosensitizers: Airborne singlet oxygen killing of an in-vitro oral biofilm at the plastron interface

Kinetic control in the alkylation of pterin photosensitizers: Synthetic, photochemical, and theoretical studies

Synthesis and photochemical properties of a series of artificial anthocyanidins

DFT calculated reactions of a prenylated phloroglucinol with singlet oxygen

Proton shuttles dictate the stability of anomalous carbocations: Case study of small and mediums sized carbocations using ab initio dynamics

Superhydrophobic surface engineering considerations for an enhanced 1O2 output: Theoretical evaluation of maximizing the sensitizer population in the plastron

Synthesis and circularly polarized luminescence of chiral boron-chelated dipyrromethene fluorophores

Difluoromethyl group, a hydrogen bond donor

Advances in computational NMR structure elucidation by DP4: Automation, optimisation and raw data analysis

Weighting and scaling methods in vibrational circular dichroism as a predictor of absolute chirality

Studies of heavy-atom tunneling in organic reactions

Mechanochemical synthesis based on resonant acoustic mixing

Computational study of stereoselectivity in Cu and Ir-catalyzed hydrogenations

Mild radical fluorination promoted by halogen bonding

Interfacial strategies to study reactive oxygen intermediates

Exceptionally close, non-bonded hydrogen-hydrogen contact with strong through-space spin-spin coupling

Physical Organic Chemistry: Calculations, Mechanisms, Photochemistry & High-Energy Species

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Dynamics simulations of reactive intermediates: From cryogenic matrices to co-solvents