Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in nitric oxide chemistry

Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in nitric oxide chemistry

Nitric oxide dimerization in gas phase and aromatic hosts (benzene) has been investigated with ab initio quantum mechanics. Using the (RO)MP2-aug-cc-pVDZ method, the computed bond dissociation energy (ON...NO) and geometry of (NO)2 in the gas phase are consistent with the reported spectroscopic data...

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Veröffentlicht in:Journal of the American Chemical Society 2005-06, Vol.127 (22), p.7964-7965
Hauptverfasser: Zhao, Yi-Lei, Bartberger, Michael D, Goto, Kei, Shimada, Keiichi, Kawashima, Takayuki, Houk, K N
Format: Artikel
Sprache:eng
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Benzene - chemistry
Dimerization
Kinetics
Models, Molecular
Nitric Oxide - chemistry
Thermodynamics
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container_end_page 7965
container_issue 22
container_start_page 7964
container_title Journal of the American Chemical Society
container_volume 127
creator Zhao, Yi-Lei
Bartberger, Michael D
Goto, Kei
Shimada, Keiichi
Kawashima, Takayuki
Houk, K N
description Nitric oxide dimerization in gas phase and aromatic hosts (benzene) has been investigated with ab initio quantum mechanics. Using the (RO)MP2-aug-cc-pVDZ method, the computed bond dissociation energy (ON...NO) and geometry of (NO)2 in the gas phase are consistent with the reported spectroscopic data. A relatively strong interaction (-5.4 kcal/mol) between (NO)2 and benzene indicates that aromatic surrounding enhances the NO dimerization. Calculations on reactions of phosphine and methanethiol with NO and (NO)2 show that the dimer is much more reactive. This explains reactions of NO with phosphines and thiols.
doi_str_mv 10.1021/ja042247s
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subjects Benzene - chemistry
Dimerization
Kinetics
Models, Molecular
Nitric Oxide - chemistry
Thermodynamics
title Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in nitric oxide chemistry
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