scholarly journals STUDIES ON THE CONFORMATIONAL LANDSCAPE OF TERT-BUTYL ACETATE USING MICROWAVE SPECTROSCOPY AND QUANTUM CHEMICAL CALCULATIONS

2014 ◽  
Author(s):  
Isabelle Kleiner ◽  
Wolfgang Stahl ◽  
Guohua Li ◽  
Halima Mouhib ◽  
YueYue Zhao
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Butyl Acetate ◽  
Microwave Spectroscopy ◽  
Tert Butyl ◽  
Conformational Landscape

Cyclisierung von Di(tert-butyl-methyl)ketazin zu 1,2-Diaza-3-bora- und 1,2-Diaza-3-sila-cyclopent-5-enen / Cyclization of Di(tert-butyl-methyl)ketazine to 1,2-Diaza-3-bora- and 1,2-Diaza-3-sila-cyclopent-5-enes

2006 ◽  
Vol 61 (10) ◽  
pp. 1261-1274 ◽  
Author(s):  
Florian Armbruster ◽  
Nina Armbruster ◽  
Uwe Klingebiel ◽  
Mathias Noltemeyer ◽  
Stefan Schmatz
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Chlorine Atom ◽  
Quantum Chemical ◽  
Membered Ring ◽  
Substitution Product ◽  
Tert Butyl ◽  
Isomeric Structures

The results of quantum chemical calculations on lithium ketazides suggest mainly four isomeric structures with different modes of lithium coordination (A-D). A monolithium ketazide thf-adduct (1) was isolated supporting the results of the quantum chemical calculations. In reactions of the lithiated di(tert-butyl-methyl)ketazine with BCl3 and Cl2BPh, 1,2-aza-azonia-3-borata-cyclopent-5-enes (2, 3) were isolated. Substitution of a chlorine atom of 2 and 3 with t-BuLi leads to the formation of derivatives 4 and 5. HCl elimination from 2 with Et3N gives - via a diazaboracyclopentene (6) - a bicyclus 7. In the reaction of the dilithiated ketazine with F2BN(SiMe3)2, the diaza-boracyclopentene 8 is obtained while with Cl4Si, F3SiN(SiMe3)2, and Cl2SiMe2 the diazasilacyclopentenes 9 - 11 are generated. SiF4 reacts with the dilithium ketazide to give a spirocyclus (12). The monolithium ketazide and Cl2SiMe2 react at 30 °C to give a four-membered ring isomer of the substitution product which is formed via a 1,3-chlorine shift from silicon to carbon (13). A tetrameric silanolate was isolated as a by-product in this reaction. It gives evidence for the structure of lithium ketazide A. Crystal structures of 5, 7, 10, and 14 are reported.

Molecular Structure and Conformations of 2,2-Di-tert-butyl-1,3-diaza-2-silacyclopentane:  Gas Electron Diffraction and Quantum Chemical Calculations

2004 ◽  
Vol 43 (11) ◽  
pp. 3537-3542 ◽  
Author(s):  
Heinz Oberhammer ◽  
Georgiy V. Girichev ◽  
Nina I. Giricheva ◽  
Alexander V. Krasnov ◽  
Uwe Klingebiel
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Gas Electron Diffraction ◽  
Tert Butyl

scholarly journals Structural and Conformational Properties of 1,2-Difluoropropane as Studied by Microwave Spectroscopy and Quantum Chemical Calculations.

1998 ◽  
Vol 52 ◽  
pp. 296-304 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
A. Kjekshus ◽  
Lev V. Vilkov ◽  
Reijo Sillanpää ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Conformational Properties

The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical Calculations

2020 ◽  
Vol 124 (19) ◽  
pp. 3825-3835 ◽  
Author(s):  
Atef Jabri ◽  
Frank E. Marshall ◽  
William Raymond Neal Tonks ◽  
Reid E. Brenner ◽  
David J. Gillcrist ◽  
...  
Keyword(s):  
Internal Rotation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Conformational Landscape
Sign in / Sign up

Export Citation Format

Share Document