Halogen bonding between substituted chlorobenzene and trimethylamine: Decisive role of σ–hole and CCl bond breaking energy
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25511
Abstract: Theoretical studies have been carried out on the halogen bonding interaction between para substituted chlorobenzene (YC6H4Cl, Y = H, NH2, CH3, F, CN, NO2) and N(CH3)3 using ab initio MP2/aug-cc-pVDZ and DFT based wB97XD/6-311++G(d,p) methods. The positive… read more here.
Keywords: bond breaking; bond; halogen bonding; ccl bond ... See more keywords
Barnes Update Applied in the Gauss-Newton Method: An Improved Algorithm to Locate Bond Breaking Points.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00910
Abstract: A mechanochemical reaction is a reaction induced by mechanical energy. A general accepted model for this type of reaction consists of a first-order perturbation on the associated potential energy surface (PES) of the unperturbed molecular… read more here.
Keywords: bond breaking; method; algorithm locate; newton method ... See more keywords
Bond-Breaking Bio-orthogonal Chemistry Efficiently Uncages Fluorescent and Therapeutic Compounds under Physiological Conditions.
Sign Up to like & getrecommendations! Published in 2020 at "Organic letters"
DOI: 10.1021/acs.orglett.0c02129
Abstract: Bond-breaking bio-orthogonal chemistry, consisting of a "click" reaction between trans-cyclooctene and tetrazine, followed by an intramolecular cyclization-driven uncaging step is described. The two-step process allows activation of caged compounds in biological media at neutral pH.… read more here.
Keywords: bond breaking; bio orthogonal; chemistry; orthogonal chemistry ... See more keywords
Quantum Tunneling in Peroxide O-O Bond Breaking Reaction.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c02750
Abstract: The importance of quantum-mechanical tunneling becomes increasingly recognized in chemical reactions involving hydrogen as well as heavier atoms. Here we report concerted heavy-atom tunneling in an oxygen-oxygen bond breaking reaction from cyclic beryllium peroxide to… read more here.
Keywords: quantum tunneling; bond breaking; quantum; reaction ... See more keywords
Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Applied Physics"
DOI: 10.1063/5.0148260
Abstract: The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square… read more here.
Keywords: bond breaking; chemical bond; temperature; pressure ... See more keywords
Microscopic theory of onset of decaging and bond-breaking activated dynamics in ultradense fluids with strong short-range attractions.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review. E"
DOI: 10.1103/physreve.101.060601
Abstract: We theoretically study thermally activated "in cage" elementary dynamical processes that precede full structural relaxation in ultradense particle liquids interacting via strong short-range attractive forces. The analysis is based on a microscopic theory formulated at… read more here.
Keywords: microscopic theory; bond breaking; short range; strong short ... See more keywords