Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

Daniel Kinzel; Shmuel Zilberg; Leticia González

doi:10.1039/c4cp01456a

Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

Daniel Kinzel, Shmuel Zilberg, Leticia González

Research output: Contribution to journal › Article › peer-review

Abstract

Ab initio non-adiabatic dynamics is used to monitor the attack of CH₃⁺ to benzene. The results show that in the gas phase the reaction is ultrafast and is governed by a single electron transfer producing a radical pair.

Original language	English
Pages (from-to)	18686-18689
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	35
DOIs	https://doi.org/10.1039/c4cp01456a
State	Published - 13 Aug 2014
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics",

abstract = "Ab initio non-adiabatic dynamics is used to monitor the attack of CH3+ to benzene. The results show that in the gas phase the reaction is ultrafast and is governed by a single electron transfer producing a radical pair.",

author = "Daniel Kinzel and Shmuel Zilberg and Leticia Gonz{\'a}lez",

year = "2014",

month = aug,

day = "13",

doi = "10.1039/c4cp01456a",

language = "الإنجليزيّة",

volume = "16",

pages = "18686--18689",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

AU - Kinzel, Daniel

AU - Zilberg, Shmuel

AU - González, Leticia

PY - 2014/8/13

Y1 - 2014/8/13

N2 - Ab initio non-adiabatic dynamics is used to monitor the attack of CH3+ to benzene. The results show that in the gas phase the reaction is ultrafast and is governed by a single electron transfer producing a radical pair.

AB - Ab initio non-adiabatic dynamics is used to monitor the attack of CH3+ to benzene. The results show that in the gas phase the reaction is ultrafast and is governed by a single electron transfer producing a radical pair.

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U2 - 10.1039/c4cp01456a

DO - 10.1039/c4cp01456a

M3 - مقالة

SN - 1463-9076

VL - 16

SP - 18686

EP - 18689

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 35

ER -

Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

Abstract

All Science Journal Classification (ASJC) codes

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