Acidic and basic properties of nitramide, and the catalysed decomposition of nitramide and related compounds: an ab initio theoretical investigationElectronic supplementary information (ESI) available: selected geometrical parameters, energies and zero point energies of nitramide 1, its aci-nitro isomers 4a–d, anion 7, and molecular complexes MC1 and MC1′ calculated at MP2/6-31G** and MP2/6-311++G** levels of theory. See http://www.rsc.org/suppdata/p2/b1/b105074p/

2001 ◽  
pp. 2147-2154 ◽  
Author(s):  
Mirjana Eckert-Maksić ◽  
Howard Maskill ◽  
Irena Zrinski
Keyword(s):  
Ab Initio ◽  
Zero Point ◽  
Molecular Complexes ◽  
Supplementary Information ◽  
Geometrical Parameters ◽  
Basic Properties ◽  
Related Compounds

Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion

1997 ◽  
Vol 107 (15) ◽  
pp. 5788-5793 ◽  
Author(s):  
Dayle M. A. Smith ◽  
Johan Smets ◽  
Yasser Elkadi ◽  
Ludwik Adamowicz
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Molecular Complexes ◽  
Water Trimer

Rubescins F–H, new vilasinin-type limonoids from the leaves of Trichilia rubescens (Meliaceae)

2019 ◽  
Vol 74 (7-8) ◽  
pp. 175-182
Author(s):  
Armelle Tontsa Tsamo ◽  
Julio Issah Mawouma Pagna ◽  
Pamela Kemda Nangmo ◽  
Pierre Mkounga ◽  
Hartmut Laatsch ◽  
...  
Keyword(s):  
Ab Initio ◽  
Methylene Chloride ◽  
High Resolution Mass Spectrometry ◽  
Optical Rotation ◽  
Cyclopropane Ring ◽  
Dispersion Data ◽  
Rotation Dispersion ◽  
Oxetane Ring ◽  
Related Compounds ◽  
Potential Precursor

Abstract Three new limonoids, designated as rubescins F (1), G (2), and H (3), together with two known compounds of this type, TS1 (4) and trichirubine A (5), were isolated from methylene chloride/methanol extracts of Trichilia rubescens leaves. The structures of these compounds were elucidated based on 1D and 2D nuclear magnetic resonance (NMR) analysis and complemented by electrospray ionization high-resolution mass spectrometry results and by comparison to data of related compounds described in the literature and ab initio calculations. Rubescin F (1) is the first limonoid from Trichilia spp. with an oxetane ring between C-7 and C-14, which seems to be formed by the isomerization of TS1 (4). The γ-hydroxybutenolide rubescin G (2) is a potential precursor of trichirubine A (5), whereas rubescin H (3) is the first example of a triterpenoid with a single bond between C-7/C-14, forming a cyclopropane ring. The absolute configuration of these limonoids was derived from biosynthetic considerations and ab initio calculations of NMR and optical rotation dispersion data.

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