STRUCTURE DETERMINATION OF TpRu(PPh3){κ2-N, O-NH=C(Ph)N=C(Ph)O}: A STORY OF HOW COMPUTATIONAL STUDIES CONTRIBUTE TO THE STRUCTURAL CHARACTERIZATION PROCESS

2009 ◽  
Vol 08 (03) ◽  
pp. 417-422 ◽  
Author(s):  
WENXU ZHENG ◽  
CHUNG WING LEUNG ◽  
ZHONGYUAN ZHOU ◽  
CHAK PO LAU ◽  
ZHENYANG LIN
Keyword(s):  
Molecular Structure ◽  
Computational Chemistry ◽  
Structural Characterization ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Computational Studies

In this paper, we described the process involved in the structure determination of TpRu ( PPh 3){κ2-N, O- NH = C ( Ph ) N = C ( Ph ) O } and demonstrated the tremendous help of computational chemistry in the molecular structure elucidation.

scholarly journals Logic Structure Determination (LSD) as a Computer Assisted Structure Elucidation (Case) for Molecular Structure Determination of Cytotoxic Cembranoids from Soft Coral

2016 ◽  
Vol 11 (1) ◽  
pp. 1 ◽  
Author(s):  
Hedi Indra Januar ◽  
Neviaty Putri Zamani ◽  
Dedi Soedharma ◽  
Ekowati Chasanah
Keyword(s):  
Molecular Structure ◽  
Experimental Data ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Computer Assisted ◽  
Multiple Quantum ◽  
Soft Corals ◽  
Computer Assisted Structure Elucidation ◽  
Logic Structure

The tropical Indonesian soft corals are a valuable resources that produce pharmacological cytotoxic cembranoids. However, manual structure determination into these compounds requires adequate knowledge of organic chemistry. This study presents the application of Logic Structure Determination (LSD), as a freeware Computer Assisted Structure Elucidation (CASE) for automatic molecular structure determination of cembranoid compounds from soft corals species. 12 Nuclear Magnetic Resonance (NMR) dataset of cytotoxic cembranoids were used to evaluate the accuracy of LSD in generating the possible structures. Results of this study shows LSD  generated numerous possible molecular structures, as the data input file derived only from 2D-NMR HMQC (Heteronuclear Multiple-Quantum Correlation), COSY (Homonuclear Correlation Spectroscopy), and HMBC (Heteronuclear Multiple Bond Correlation). The accuracy significantly enhanced (only 2-4 possible cembranoid structures from each NMR dataset) with addition of H2BC (Heteronuclear  2 Bond Correlation) experimental data. This may indicates that VLRC (Very Long-Range Correlations) affects significantly to LSD capability. Furthermore, LSD with direct 2 bond NMR experimental data is a reliable CASE technique for identification of cembranoid compounds. In general, this freeware-CASE is potential to be applied to other type of small molecule compounds and may serves as a potential solution for elucidation bottleneck step in Indonesian natural products studies.

Preparation and molecular structure determination of dialkynyliodonium salts: (RC.tplbond.C)2I+ -OTf

1991 ◽  
Vol 113 (23) ◽  
pp. 8997-8998 ◽  
Author(s):  
Peter J. Stang ◽  
Viktor V. Zhdankin ◽  
Atta M. Arif
Keyword(s):  
Molecular Structure ◽  
Structure Determination

A complete molecular structure determination of pentaborane(9) by rotational spectroscopy

1977 ◽  
Vol 16 (12) ◽  
pp. 3219-3222 ◽  
Author(s):  
Dietrich. Schwoch ◽  
Anton B. Burg ◽  
Robert A. Beaudet
Keyword(s):  
Molecular Structure ◽  
Structure Determination ◽  
Rotational Spectroscopy

scholarly journals Isolation, pharmacological activity and structure determination of physalin B and 5β,6β-epoxyphysalin B isolated from CongolesePhysalis angulataL.

2013 ◽  
Vol 69 (12) ◽  
pp. 1557-1562 ◽  
Author(s):  
Peter Mangwala Kimpende ◽  
Mariano Lusakibanza ◽  
Kahunu Mesia ◽  
Lutete Tona ◽  
Monique Tits ◽  
...  
Keyword(s):  
Structure Determination ◽  
Structure Elucidation ◽  
Mixed Crystal ◽  
Asymmetric Unit ◽  
Acetone Molecule ◽  
Popular Medicine ◽  
Annual Herb ◽  
Physalis Angulata ◽  
Solanaceae Family

Physalis angulataL., an annual herb from the Solanaceae family, is widely used in popular medicine in tropical countries to treat a variety of diseases. Two products, (X) and (Y), were isolated from a crude CH2Cl2extract of dried CongolesePhysalis angulataL. plants and crystallized from acetone for structure elucidation. Compound (X) corresponds to a physalin B dimer acetone solvate hydrate (2C28H30O9·C3H6O·0.22H2O), while compound (Y) crystallizes as a mixed crystal containing two physalin B molecules which overlap with 5β,6β-epoxyphysalin B, also known as physalin F, and one acetone molecule in the asymmetric unit (1.332C28H30O9·0.668C28H30O10·C3H6O). Antiplasmodial activity, cytotoxic activity and selectivity indices were determined for crude extracts and the two isolated products (X) and (Y).

4,4′-Bithiazoles as Ligands: Crystal and Molecular Structure of bis(O,O′-Nitrato)(2,2′-diphenyl-4,4′-bithiazole)copper(II) (Two Polymorphs)

2003 ◽  
Vol 56 (9) ◽  
pp. 949 ◽  
Author(s):  
S. Ali Asghar Torabi ◽  
Fahimeh Jamali ◽  
George A. Koutsantonis ◽  
Ali Morsali ◽  
Brian W. Skelton ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Low Temperature ◽  
Molecular Complex ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
Plane Angle ◽  
Asymmetric Unit ◽  
X Ray ◽  
Crystallographic Symmetry

A low-temperature single-crystal X-ray structure determination of the 1 : 1 adduct of copper(II) nitrate with 2,2′-diphenyl-4,4′-bithiazole (L) shows it to be a molecular complex with L behaving as a symmetrical N,N′ chelate, and the nitrate groups as unsymmetrical O,O′ chelates: [LCu(O2NO)2]. Two polymorphs, both monoclinic P21/c, have been obtained from acetonitrile (‘α’) and methanol (‘β’), respectively, with one molecule, devoid of crystallographic symmetry, in the asymmetric unit of each structure. The copper environments are distorted planar four-coordinate, cis-N2CuO2 (Cu–N 2.011(1), 1.973(1), Cu–O 1.995(1), 1.962(1) Å), ‘in-plane’ angle sum Σ 369.5°, with longer trans, axial contacts (Cu–O 2.455(1), 2.458(2) Å) for the α-form; respective values are 1.995(5), 1.991(4), 1.997(4), 1.973(3) Å, 360.4°, 2.500(4), and 2.396(4) Å for the β-form.

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