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Oxido‐ and Sulfidoniobium(V) N , N ‐Diethylcarbamates: Synthesis, Characterization and DFT Study
Author(s) -
Bortoluzzi Marco,
Ghini Franco,
Hayatifar Mohammad,
Marchetti Fabio,
Pampaloni Guido,
Zacchini Stefano
Publication year - 2013
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201300219
Subject(s) - chemistry , pentagonal bipyramidal molecular geometry , chalcogen , natural bond orbital , denticity , moiety , bipyramid , crystallography , toluene , density functional theory , stereochemistry , niobium , trigonal bipyramidal molecular geometry , crystal structure , computational chemistry , organic chemistry
N , N ‐Diethylcarbamates [NbE(O 2 CNEt 2 ) 3 ] (E = O, S) have been prepared in high yields by treating NbOCl 3 or [NbSCl 3 (CH 3 CN) 2 ] with CO 2 /NHEt 2 in toluene at approximately –10 °C. The products were characterized by spectroscopic techniques, elemental analysis and X‐ray diffractometry in the case of [NbO(O 2 CNEt 2 ) 3 ]. The molecular structure of the latter consists of a niobium centre coordinated to the oxido moiety and six O atoms belonging to bridging and bidentate carbamates, in a slightly distorted pentagonal‐bipyramidal arrangement. The structures of both [NbE(O 2 CNEt 2 ) 3 ] compounds were reproduced by DFT calculations, which show substantial similarity despite the different nature of the chalcogen atoms.