Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands

Jonghyuk Lee; Andrey Yu Kovalevsky; Irina V. Novozhilova; Kimberly A. Bagley; Philip Coppens; George B. Richter-Addo

doi:10.1021/ja0488986

Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands

Jonghyuk Lee, Andrey Yu Kovalevsky, Irina V. Novozhilova, Kimberly A. Bagley, Philip Coppens, George B. Richter-Addo

Single Crystal Diffraction

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Abstract

Density Functional theoretical calculations confirm the experimental observation that the low-temperature photolysis of (TPP)Fe(NO)(NO₂) (as a KBr pellet) results in the generation of linkage isomers involving the axial NO and NO₂ groups and suggest the possible formation of the double linkage isomer (TPP)Fe(ON)(ONO). The energy difference between the ground state (porphine)Fe(NO)(NO₂) and the double-linkage isomer (porphine)Fe(ON)(ONO) is 1.57 eV, which is comparable to the 1.59 eV calculated previously for the nitrosyl-to-isonitrosyl linkage isomerism in the five-coordinate (porphine)Fe(NO) analogue.

Original language	English
Pages (from-to)	7180-7181
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	126
Issue number	23
DOIs	https://doi.org/10.1021/ja0488986
State	Published - Jun 16 2004

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title = "Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands",

abstract = "Density Functional theoretical calculations confirm the experimental observation that the low-temperature photolysis of (TPP)Fe(NO)(NO2) (as a KBr pellet) results in the generation of linkage isomers involving the axial NO and NO2 groups and suggest the possible formation of the double linkage isomer (TPP)Fe(ON)(ONO). The energy difference between the ground state (porphine)Fe(NO)(NO2) and the double-linkage isomer (porphine)Fe(ON)(ONO) is 1.57 eV, which is comparable to the 1.59 eV calculated previously for the nitrosyl-to-isonitrosyl linkage isomerism in the five-coordinate (porphine)Fe(NO) analogue.",

author = "Jonghyuk Lee and Kovalevsky, \{Andrey Yu\} and Novozhilova, \{Irina V.\} and Bagley, \{Kimberly A.\} and Philip Coppens and Richter-Addo, \{George B.\}",

year = "2004",

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doi = "10.1021/ja0488986",

language = "English",

volume = "126",

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journal = "Journal of the American Chemical Society",

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TY - JOUR

T1 - Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands

AU - Lee, Jonghyuk

AU - Kovalevsky, Andrey Yu

AU - Novozhilova, Irina V.

AU - Bagley, Kimberly A.

AU - Coppens, Philip

AU - Richter-Addo, George B.

PY - 2004/6/16

Y1 - 2004/6/16

N2 - Density Functional theoretical calculations confirm the experimental observation that the low-temperature photolysis of (TPP)Fe(NO)(NO2) (as a KBr pellet) results in the generation of linkage isomers involving the axial NO and NO2 groups and suggest the possible formation of the double linkage isomer (TPP)Fe(ON)(ONO). The energy difference between the ground state (porphine)Fe(NO)(NO2) and the double-linkage isomer (porphine)Fe(ON)(ONO) is 1.57 eV, which is comparable to the 1.59 eV calculated previously for the nitrosyl-to-isonitrosyl linkage isomerism in the five-coordinate (porphine)Fe(NO) analogue.

AB - Density Functional theoretical calculations confirm the experimental observation that the low-temperature photolysis of (TPP)Fe(NO)(NO2) (as a KBr pellet) results in the generation of linkage isomers involving the axial NO and NO2 groups and suggest the possible formation of the double linkage isomer (TPP)Fe(ON)(ONO). The energy difference between the ground state (porphine)Fe(NO)(NO2) and the double-linkage isomer (porphine)Fe(ON)(ONO) is 1.57 eV, which is comparable to the 1.59 eV calculated previously for the nitrosyl-to-isonitrosyl linkage isomerism in the five-coordinate (porphine)Fe(NO) analogue.

UR - https://www.scopus.com/pages/publications/2942530425

U2 - 10.1021/ja0488986

DO - 10.1021/ja0488986

M3 - Article

C2 - 15186147

AN - SCOPUS:2942530425

SN - 0002-7863

VL - 126

SP - 7180

EP - 7181

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 23

ER -

Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands

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