Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states

被引：5

作者：

Venancio, Mateus F. ^{[1
]}

Rocha, Willian R. ^{[1
]}

机构：

[1] Univ Fed Minas Gerais, Dept Quim, ICEx, LQC MM, BR-31270901 Belo Horizonte, MG, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 638卷

关键词：

BASIS-SETS; NO; COMPLEXES; PHOTOCHEMISTRY; PHOTOLYSIS; DENSITY; LIGHT; ION; HNO; NITROPRUSSIDE;

D O I：

10.1016/j.cplett.2015.08.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio molecular dynamics simulations were used to investigate the early chemical events involved in the dynamics of nitric oxide (NO center dot), nitrosonium cation (NO+) and nitroxide anion (NO-) in aqueous solution. The NO+ ion is very reactive in aqueous solution having a lifetime of similar to 4 x 10(-13) s, which is shorter than the value of 3 x 10(-10) s predicted experimentally. The NO+ reacts generating the nitrous acid as an intermediate and the NO2- ion as the final product. The dynamics of NO center dot revealed the reversibly formation of a transient anion radical species HONO center dot-. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：9 / 14

页数：6

共 66 条

[1] Density functional theory based effective fragment potential method
Adamovic, I
Freitag, MA
Gordon, MS
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (15) : 6725 - 6732
[2] THE GROTTHUSS MECHANISM
AGMON, N
[J]. CHEMICAL PHYSICS LETTERS, 1995, 244 (5-6) : 456 - 462
[3] The nature of the M-NO bond in [M(Imidazole)(PPIX)(L)]q complexes (M = Fe2+, Ru2+; L = NO+, NO• and NO-; PPIX = Protoporphyrin IX)
Aguilar, Charles M.
Rocha, Willian R.
[J]. INORGANICA CHIMICA ACTA, 2013, 408 : 18 - 26
[4] A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions
Aikens, CM
Webb, SP
Bell, RL
Fletcher, GD
Schmidt, MW
Gordon, MS
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 2003, 110 (04) : 233 - 253
[5] Allen M. P., 1989, Computer Simulation of Liquids, DOI DOI 10.1007/BF00646086
[6] The critical hydration reactions of NO+ and NO2+
Angel, L
Stace, AJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (05) : 1713 - 1715
[7] [Anonymous], 1997, DICE MONTE CARLO PRO
[8] On the acidity and reactivity of HNO in aqueous solution and biological systems
Bartberger, MD
Fukuto, JM
Houk, KN
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2001, 98 (05) : 2194 - 2198
[9] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947

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