Ab initio study of the HCO<inf>3</inf>-/H<inf>2</inf>O exchange in the (NH<inf>3</inf>)<inf>3</inf> ZnII(HCO<inf>3</inf>-) complex

Miquel Solà; José L. Andrés; Miquel Duran; Agustí Lledós; Juan Bertrán

doi:10.1007/BF01133079

Ab initio study of the HCO<inf>3</inf>-/H<inf>2</inf>O exchange in the (NH<inf>3</inf>)<inf>3</inf> ZnII(HCO<inf>3</inf>-) complex

Miquel Solà, José L. Andrés, Miquel Duran, Agustí Lledós, Juan Bertrán

Department of Chemistry

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

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Abstract

The displacement of bicarbonate anion in the (NH3)3ZnII(HCO3-) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO3-) species yielding a stable pentacoordinate (NH3)3ZnII(HCO3-)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO3-, although, the presence of HCO3- in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO3-/H2O exchange. © 1995 Springer-Verlag.

Original language	English
Pages (from-to)	333-351
Journal	Theoretica Chimica Acta
Volume	91
Issue number	5-6
DOIs	https://doi.org/10.1007/BF01133079
Publication status	Published - 1 Jan 1995

Keywords

Carbonic anhydrase (CA)
Continuum model
Environmental effects
HCO /H O exchange 3 2 -

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10.1007/BF01133079

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@article{cc4c45bb4ec641b3934f97cbfe04c338,

title = "Ab initio study of the HCO3-/H2O exchange in the (NH3)3 ZnII(HCO3-) complex",

abstract = "The displacement of bicarbonate anion in the (NH3)3ZnII(HCO3-) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO3-) species yielding a stable pentacoordinate (NH3)3ZnII(HCO3-)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO3-, although, the presence of HCO3- in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO3-/H2O exchange. {\textcopyright} 1995 Springer-Verlag.",

keywords = "Carbonic anhydrase (CA), Continuum model, Environmental effects, HCO /H O exchange 3 2 -",

author = "Miquel Sol{\`a} and Andr{\'e}s, {Jos{\'e} L.} and Miquel Duran and Agust{\'i} Lled{\'o}s and Juan Bertr{\'a}n",

year = "1995",

month = jan,

day = "1",

doi = "10.1007/BF01133079",

language = "English",

volume = "91",

pages = "333--351",

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}

Ab initio study of the HCO<inf>3</inf>-/H<inf>2</inf>O exchange in the (NH<inf>3</inf>)<inf>3</inf> ZnII(HCO<inf>3</inf>-) complex. / Solà, Miquel; Andrés, José L.; Duran, Miquel; Lledós, Agustí; Bertrán, Juan.

In: Theoretica Chimica Acta, Vol. 91, No. 5-6, 01.01.1995, p. 333-351.

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

TY - JOUR

T1 - Ab initio study of the HCO3-/H2O exchange in the (NH3)3 ZnII(HCO3-) complex

AU - Solà, Miquel

AU - Andrés, José L.

AU - Duran, Miquel

AU - Lledós, Agustí

AU - Bertrán, Juan

PY - 1995/1/1

Y1 - 1995/1/1

N2 - The displacement of bicarbonate anion in the (NH3)3ZnII(HCO3-) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO3-) species yielding a stable pentacoordinate (NH3)3ZnII(HCO3-)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO3-, although, the presence of HCO3- in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO3-/H2O exchange. © 1995 Springer-Verlag.

AB - The displacement of bicarbonate anion in the (NH3)3ZnII(HCO3-) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO3-) species yielding a stable pentacoordinate (NH3)3ZnII(HCO3-)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO3-, although, the presence of HCO3- in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO3-/H2O exchange. © 1995 Springer-Verlag.

KW - Carbonic anhydrase (CA)

KW - Continuum model

KW - Environmental effects

KW - HCO /H O exchange 3 2 -

U2 - 10.1007/BF01133079

DO - 10.1007/BF01133079

M3 - Article

VL - 91

SP - 333

EP - 351

IS - 5-6

ER -

Ab initio study of the HCO<inf>3</inf><sup>-</sup>/H<inf>2</inf>O exchange in the (NH<inf>3</inf>)<inf>3</inf> Zn<sup>II</sup>(HCO<inf>3</inf><sup>-</sup>) complex

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Keywords

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