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Bis(trimethylsilyl)diazene revisited. Density functional theory (DFT) calculations of nitrogen NMR parameters of some azo-compounds
Publication type: Journal Article
Publication date: 2005-01-21
scimago Q4
wos Q3
SJR: 0.146
CiteScore: 2.3
Impact factor: 1.4
ISSN: 10427163, 10981071
DOI:
10.1002/hc.20075
General Chemistry
Abstract
Calculations of nitrogen NMR parameters [chemical shifts δN and indirect nuclear spin–spin coupling constants J(N,N), J(N,13C), J(29Si,N)] of noncyclic azo-compounds R1NNR2 (R1, R2 = H, Me, Ph, SiH3, SiMe3) and cyclic azo-compounds [NNCH2, NN(CH2)3 NN(CH2)2SiH2, and NN(SiH2CH2SiH2)] by density functional theory (DFT) methods [B3LYP/6-311+G(d,p) level of theory] provide data in reasonable agreement with experimental values. The influence of cis- and trans-geometry is reflected by the calculations, and amino-nitrenes are also included for comparison. The spin–spin coupling constants are analyzed with respect to contact (Fermi contact term, FC) and non- contact contributions (paramagnetic and diamagnetic spin-orbital terms, PSO and DSO, and spin-dipole term, SD). Bis(trimethylsilyl)diazene 6a can be generated by an alternative method, using the reaction of bis(trimethylsilyl)sulfur diimide with bis- (trimethylsilyl)amino-trimethylsilylimino-phosphane. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:84–91, 2005; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20075
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Wrackmeyer B., Kohler C. Bis(trimethylsilyl)diazene revisited. Density functional theory (DFT) calculations of nitrogen NMR parameters of some azo-compounds // Heteroatom Chemistry. 2005. Vol. 16. No. 1. pp. 84-91.
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Wrackmeyer B., Kohler C. Bis(trimethylsilyl)diazene revisited. Density functional theory (DFT) calculations of nitrogen NMR parameters of some azo-compounds // Heteroatom Chemistry. 2005. Vol. 16. No. 1. pp. 84-91.
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TY - JOUR
DO - 10.1002/hc.20075
UR - https://doi.org/10.1002/hc.20075
TI - Bis(trimethylsilyl)diazene revisited. Density functional theory (DFT) calculations of nitrogen NMR parameters of some azo-compounds
T2 - Heteroatom Chemistry
AU - Wrackmeyer, Bernd
AU - Kohler, Christian
PY - 2005
DA - 2005/01/21
PB - Wiley
SP - 84-91
IS - 1
VL - 16
SN - 1042-7163
SN - 1098-1071
ER -
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BibTex (up to 50 authors)
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@article{2005_Wrackmeyer,
author = {Bernd Wrackmeyer and Christian Kohler},
title = {Bis(trimethylsilyl)diazene revisited. Density functional theory (DFT) calculations of nitrogen NMR parameters of some azo-compounds},
journal = {Heteroatom Chemistry},
year = {2005},
volume = {16},
publisher = {Wiley},
month = {jan},
url = {https://doi.org/10.1002/hc.20075},
number = {1},
pages = {84--91},
doi = {10.1002/hc.20075}
}
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MLA
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Wrackmeyer, Bernd, and Christian Kohler. “Bis(trimethylsilyl)diazene revisited. Density functional theory (DFT) calculations of nitrogen NMR parameters of some azo-compounds.” Heteroatom Chemistry, vol. 16, no. 1, Jan. 2005, pp. 84-91. https://doi.org/10.1002/hc.20075.