Results 111 to 120 of about 216,387 (290)

Theory of Distinct Crystal Structures of Polymerized Fullerides AC60, A=K, Rb, Cs: the Specific Role of Alkalis

open access: yes, 2000
The polymer phases of AC60 form distinct crystal structures characterized by the mutual orientations of the (C60-)n chains. We show that the direct electric quadrupole interaction between chains always favors the orthorhombic structure Pmnn with ...
A. Hüller   +27 more
core   +1 more source

A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study

open access: yesMolecules
The molecular mechanism of the reaction between 2-methoxyfuran and ethyl (Z)-3-phenyl-2-nitroprop-2-enoate was investigated using wb97xd/6-311+G(d,p)(PCM) quantum chemical calculations.
Mikołaj Sadowski   +3 more
doaj   +1 more source

Diels−Alder Topochemistry via Charge-Transfer Crystals:  Novel (Thermal) Single-Crystal-to-Single-Crystal Transformations [PDF]

open access: yes, 2001
The solid-state [4+2] cycloaddition of anthracene to bis(N-ethylimino)-1,4-dithiin occurs via a unique single-phase topochemical reaction in the intermolecular (1:1) charge-transfer crystal.
Hubig, S. M.   +3 more
core   +1 more source

Isomeric triazines exhibit unique profiles of bioorthogonal reactivity. [PDF]

open access: yes, 2019
Expanding the scope of bioorthogonal reactivity requires access to new and mutually compatible reagents. We report here that 1,2,4-triazines can be tuned to exhibit unique reaction profiles with biocompatible strained alkenes and alkynes.
Briggs, Jeffrey S   +9 more
core  

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