Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10173457" target="_blank" >RIV/00216208:11320/13:10173457 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12110/13:43885639

Result on the web

<a href="http://dx.doi.org/10.1007/s00894-013-1994-6" target="_blank" >http://dx.doi.org/10.1007/s00894-013-1994-6</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-013-1994-6" target="_blank" >10.1007/s00894-013-1994-6</a>

Result language

angličtina

Original language name

Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study

Original language description

In the study behavior of molecular electrostatic potential, averaged local ionization energy, and reaction electronic flux along the reaction coordinate of hydration process of three representative Ru(II) and Pt(II) complexes were explored using both post-HF and DFT quantum chemical approximations. Previously determined reaction mechanisms were explored by more detailed insight into changes of electronic properties using omega B97XD functional and MP2 method with 6-311++G(2df,2pd) basis set and CCSD/6-31(+)G(d,p) approach. The dependences of all examined properties on reaction coordinate give more detailed understanding of the hydration process.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GAP205%2F10%2F0228" target="_blank" >GAP205/10/0228: Structure and Dynaics of Bioinorganic Complexes</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2013

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

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Volume of the periodical

19

Issue of the periodical within the volume

12

Country of publishing house

DE - GERMANY

Number of pages

11

Pages from-to

5245-5255

UT code for WoS article

000328205700012

EID of the result in the Scopus database

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