How is N-N bond formation facilitated by P450 NO reductase? A DFT study

Mark A. Vincent; Ian H. Hillier; Jun Ge

doi:10.1016/j.cplett.2005.03.071

How is N-N bond formation facilitated by P450 NO reductase? A DFT study

Mark A. Vincent, Ian H. Hillier, Jun Ge

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

Abstract

The breaking of the very strong NO bond by the enzyme nitric oxide reductase has been explored using density functional theory calculations of a model cluster. A five-step mechanism is proposed. We find a novel mechanism for the formation of the N-N bond in N2O, involving the addition of NO to the intermediate Fe-N(H)OH, followed by a conformational change on a flat potential energy surface to give the strong N-N bond. © 2005 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	333-336
Number of pages	3
Journal	Chemical Physics Letters
Volume	407
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.03.071
Publication status	Published - 27 May 2005

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title = "How is N-N bond formation facilitated by P450 NO reductase? A DFT study",

abstract = "The breaking of the very strong NO bond by the enzyme nitric oxide reductase has been explored using density functional theory calculations of a model cluster. A five-step mechanism is proposed. We find a novel mechanism for the formation of the N-N bond in N2O, involving the addition of NO to the intermediate Fe-N(H)OH, followed by a conformational change on a flat potential energy surface to give the strong N-N bond. {\textcopyright} 2005 Elsevier B.V. All rights reserved.",

author = "Vincent, {Mark A.} and Hillier, {Ian H.} and Jun Ge",

year = "2005",

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doi = "10.1016/j.cplett.2005.03.071",

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T1 - How is N-N bond formation facilitated by P450 NO reductase? A DFT study

AU - Vincent, Mark A.

AU - Hillier, Ian H.

AU - Ge, Jun

PY - 2005/5/27

Y1 - 2005/5/27

N2 - The breaking of the very strong NO bond by the enzyme nitric oxide reductase has been explored using density functional theory calculations of a model cluster. A five-step mechanism is proposed. We find a novel mechanism for the formation of the N-N bond in N2O, involving the addition of NO to the intermediate Fe-N(H)OH, followed by a conformational change on a flat potential energy surface to give the strong N-N bond. © 2005 Elsevier B.V. All rights reserved.

AB - The breaking of the very strong NO bond by the enzyme nitric oxide reductase has been explored using density functional theory calculations of a model cluster. A five-step mechanism is proposed. We find a novel mechanism for the formation of the N-N bond in N2O, involving the addition of NO to the intermediate Fe-N(H)OH, followed by a conformational change on a flat potential energy surface to give the strong N-N bond. © 2005 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.cplett.2005.03.071

DO - 10.1016/j.cplett.2005.03.071

M3 - Article

SN - 1873-4448

VL - 407

SP - 333

EP - 336

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

How is N-N bond formation facilitated by P450 NO reductase? A DFT study

Abstract

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