A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

• Authors: Hafid Anane , Soufiane Houssame , Abdelali Guerraze , Abdeladim Guermoune , Abderrahim Boutalib , Abedellah Jarid , Ignacio Nebot-Gil , Francisco Tomás
• Languages of publication: EN

Abstracts

EN

The complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds. [...]

Keywords

EN

Ammonia-borane; Complex; Ab initio; G2(MP2); Substituent effect

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2008
• Volume: 6
• Issue: 3
• Pages: 400-403

Dates

published

1 - 9 - 2008

online

11 - 8 - 2008

Contributors

author

Hafid Anane

• Département Sciences de la matière, Faculté Polydisciplinaire de Safi, Université Cadi Ayyad, Cadi Ayyad, Route Sidi bouzid, B.P 4162, Morocco

author

Soufiane Houssame

• Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco

author

Abdelali Guerraze

• Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco

author

Abdeladim Guermoune

• Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco

author

Abderrahim Boutalib

• Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco

author

Abedellah Jarid

• Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco

author

Ignacio Nebot-Gil

• Institut de Ciencia Molecular, Departament de Quimica-Fisica, Universitat de València, Dr. Moliner, 50 E-46100, Burjassot, València, Spain

author

Francisco Tomás

• Institut de Ciencia Molecular, Departament de Quimica-Fisica, Universitat de València, Dr. Moliner, 50 E-46100, Burjassot, València, Spain

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Identifiers

DOI

10.2478/s11532-008-0029-0