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Czasopismo
2008 | 6 | 3 | 400-403
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
6
Numer
3
Strony
400-403
Opis fizyczny
Daty
wydano
2008-09-01
online
2008-08-11
Twórcy
autor
  • Département Sciences de la matière, Faculté Polydisciplinaire de Safi, Université Cadi Ayyad, Cadi Ayyad, Route Sidi bouzid, B.P 4162, Morocco, anane_hafid@hotmail.com
  • Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco
  • Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco
  • Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco
  • Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco
  • Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco
  • Institut de Ciencia Molecular, Departament de Quimica-Fisica, Universitat de València, Dr. Moliner, 50 E-46100, Burjassot, València, Spain
  • Institut de Ciencia Molecular, Departament de Quimica-Fisica, Universitat de València, Dr. Moliner, 50 E-46100, Burjassot, València, Spain
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-008-0029-0
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