SARACEN–molecular structures from theory and experiment: the best of both worlds
NW Mitzel, DWH Rankin - Dalton Transactions, 2003 - pubs.rsc.org
Structures of molecules in the gas phase, determined experimentally, provide definitive
information about their identity, reactivity and other properties, free from intermolecular …
information about their identity, reactivity and other properties, free from intermolecular …
Aryl–Aryl Interactions in (Aryl‐Perhalogenated) 1, 2‐Diaryldisilanes
M Linnemannstöns, J Schwabedissen… - … A European Journal, 2020 - Wiley Online Library
Abstract Three 1, 2‐diaryltetramethyldisilanes X5C6‐(SiMe2) 2‐C6X5 with two C6H5, C6F5,
or C6Cl5 groups were studied concerning the importance of London dispersion driven …
or C6Cl5 groups were studied concerning the importance of London dispersion driven …
Gas-phase molecular structure of 1, 1, 1, 2-tetrabromo-2, 2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and …
SL Masters, SJ Atkinson, M Hölbling, K Hassler - Structural chemistry, 2013 - Springer
Abstract The molecular structure of 1, 1, 1, 2-tetrabromo-2, 2-dimethyldisilane (Br 3 SiSiBrMe
2) has been determined in the gas phase by electron diffraction and ab initio molecular …
2) has been determined in the gas phase by electron diffraction and ab initio molecular …
Molecular structure of 1, 1, 2, 2-tetra-tert-butyldisilane: unusual structural motifs in sterically crowded disilanes
SL Hinchley, HE Robertson, A Parkin… - Dalton …, 2004 - pubs.rsc.org
The molecular structure of 1, 1, 2, 2-tetra-tert-butyldisilane has been determined by gas-
phase electron diffraction supported by ab initio calculations, in the solution phase by …
phase electron diffraction supported by ab initio calculations, in the solution phase by …
Dynamic interaction of theory and experiment: total determination of the gas-phase molecular structure of tri-tert-butylphosphine oxide (OPBu t 3)
SL Hinchley, MF Haddow, DWH Rankin - Dalton Transactions, 2004 - pubs.rsc.org
A new method to aid the determination of structures of sterically crowded molecules in the
gas phase by dynamically linking the gas-phase electron diffraction (GED) refinement …
gas phase by dynamically linking the gas-phase electron diffraction (GED) refinement …
Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1, 1, 2, 2-tetrakis (trimethylsilyl) disilane and 1, 1, 2 …
J Schwabedissen, PD Lane, SL Masters… - Dalton …, 2014 - pubs.rsc.org
The gas-phase structures of the disilanes 1, 1, 2, 2-tetrakis (trimethylsilyl) disilane [(Me3Si)
2HSiSiH (SiMe3) 2](1) and 1, 1, 2, 2-tetrakis (trimethylsilyl) dimethyldisilane [(Me3Si) …
2HSiSiH (SiMe3) 2](1) and 1, 1, 2, 2-tetrakis (trimethylsilyl) dimethyldisilane [(Me3Si) …
Molecular structure of Bu t Cl 2 SiSiCl 2 Bu t in the gas phase by electron diffraction and ab initio calculations. Molecular structures of the compounds Bu t X 2 SiSiX 2 …
SL Hinchley, BA Smart, C Morrison… - Journal of the …, 2001 - pubs.rsc.org
The series of compounds ButX2SiSiX2But (X= Cl, Br and I) have been studied by X-ray
crystallography, vibrational spectroscopy and ab initio calculations. The solids were all …
crystallography, vibrational spectroscopy and ab initio calculations. The solids were all …
Embracing chemical and structural diversity with UCONGA: a universal conformer generation and analysis program
NR Gunby, SL Masters, DL Crittenden - Journal of Molecular Graphics and …, 2017 - Elsevier
Molecular properties depend on molecular structure, so the first step in any computational
chemistry investigation is to generate all thermally accessible conformers. Typically it is …
chemistry investigation is to generate all thermally accessible conformers. Typically it is …
Infrared and Raman spectra, ab initio calculations and conformational equilibria of chloromethyl methyl dichlorosilane
P Klaeboe, CJ Richard, CJ Nielsen, DL Powell… - Journal of Molecular …, 2001 - Elsevier
Chloromethyl methyl dichlorosilane (ClCH2CH3SiCl2) was synthesized and the infrared
spectra of its vapour, and of the amorphous and crystalline states, cooled to the temperature …
spectra of its vapour, and of the amorphous and crystalline states, cooled to the temperature …
Gas-phase structures of 1-adamantylphosphines, PH n (1-Ad)3−n (n = 1–3)
DA Wann, AR Turner, JR Goerlich, LJ Kettle… - Structural …, 2011 - Springer
The gas-phase structure of 1-adamantylphosphine has been determined by electron
diffraction, supplemented with data from ab initio and DFT calculations. The adamantyl …
diffraction, supplemented with data from ab initio and DFT calculations. The adamantyl …