CUB-5: a contoured aliphatic pore environment in a cubic framework with potential for benzene separation applications

LK Macreadie, EJ Mensforth, R Babarao… - Journal of the …, 2019 - ACS Publications
One prominent aspect of metal organic frameworks (MOFs) is the ability to tune the size,
shape, and chemical characteristics of their pores. MOF-5, with its open cubic connectivity of …

Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes

J Li, R Stein, DM Adrion, SA Lopez - Journal of the American …, 2021 - ACS Publications
Photochemical [2+ 2]-cycloadditions store solar energy in chemical bonds and efficiently
access strained organic molecular architectures. Functionalized [3]-ladderdienes undergo …

Controlled Single-Crystalline Polymerization of C10H8·C10F8 under Pressure

MD Ward, WS Tang, L Zhu, D Popov, GD Cody… - …, 2019 - ACS Publications
Controlling the solid-state polymerization of organic molecules to form crystalline materials
remains a challenge for the synthetic chemist. In an effort to control reaction pathways …

Nanoarchitecture through strained molecules: cubane-derived scaffolds and the smallest carbon nanothreads

HT Huang, L Zhu, MD Ward, T Wang… - Journal of the …, 2020 - ACS Publications
Relative to the rich library of small-molecule organics, few examples of ordered extended
(ie, nonmolecular) hydrocarbon networks are known. In particular, sp3 bonded, diamond …

Approaches to 1, 4‐Disubstituted Cubane Derivatives as Energetic Materials: Design, Theoretical Studies and Synthesis

S Lal, A Bhattacharjee, A Chowdhury… - Chemistry–An Asian …, 2022 - Wiley Online Library
Abstract Novel 1, 4‐disubstituted cubane derivatives have been designed and selected
ones have been successfully synthesized and characterized by various analytical and …

Negative Volume Compressibility in Sc3N@C80–Cubane Cocrystal with Charge Transfer

Y Zhang, M Yao, M Du, Z Yao, Y Wang… - Journal of the …, 2020 - ACS Publications
According to the laws of thermodynamics, materials normally exhibit contraction or
expansion along the directions of the applied pressure or tension. Here, we show that a man …

Multiconfigurational calculations and nonadiabatic molecular dynamics explain tricyclooctadiene photochemical chemoselectivity

J Li, SA Lopez - The Journal of Physical Chemistry A, 2020 - ACS Publications
Sunlight is a renewable energy source that can be stored in chemical bonds using
photochemical reactions. The synthesis of exotic and strained molecules is especially …

Crystal Structure and Non‐Hydrostatic Stress‐Induced Phase Transition of Urotropine Under High Pressure

PA Guńka, A Olejniczak, S Fanetti… - … A European Journal, 2021 - Wiley Online Library
High‐pressure behavior of hexamethylenetetramine (urotropine) was studied in situ using
angle‐dispersive single‐crystal synchrotron X‐ray diffraction (XRD) and Fourier‐transform …

Equation of state and structural characterization of Cu4I4{PPh2(CH2CH = CH2)}4 under pressure

A Aguirrechu-Comerón… - High Pressure …, 2019 - Taylor & Francis
Combined high pressure single crystal X-ray diffraction experiments and ab initio
simulations based on the density functional theory have been performed on a copper (I) …

Stability of mixed carbon–silicon clathrates

L Zhu, Y Lin, RE Cohen, TA Strobel - Applied Physics A, 2022 - Springer
We examine the thermodynamic and dynamic stability (ie, phonon dispersion) of mixed
silicon–carbon clathrate frameworks using first-principles calculations as a function of …