De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy

2020 ◽  
Vol 22 (16) ◽  
pp. 8933-8939
Author(s):  
Begüm Rukiye Özer ◽  
In Heo ◽  
Jong Chan Lee ◽  
Christian Schröter ◽  
Thomas Schultz
Keyword(s):  
Molecular Structure ◽  
Raman Spectroscopy ◽  
Structure Determination ◽  
De Novo ◽  
Rotational Spectroscopy ◽  
Theoretical Predictions

Isotope-selective rotational spectroscopy allows determination of molecular structure independent of assumptions or theoretical predictions.

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

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 synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes

2018 ◽  
Vol 20 (5) ◽  
pp. 3630-3636 ◽  
Author(s):  
C. Cappuccino ◽  
P. P. Mazzeo ◽  
T. Salzillo ◽  
E. Venuti ◽  
A. Giunchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Molecular Conformation ◽  
Rapid Identification ◽  
Crystal Structure Determination ◽  
X Ray

This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes.

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.

Application of Laser-Excited Raman Spectroscopy to Organic Chemistry. III. A Skeletal Frequency Correlation for Cedrane-Type Molecules

1970 ◽  
Vol 24 (6) ◽  
pp. 591-595 ◽  
Author(s):  
D. W. Mayo ◽  
Stanley K. Freeman
Keyword(s):  
Organic Chemistry ◽  
Molecular Structure ◽  
Raman Spectroscopy ◽  
Correlation Pattern ◽  
Variable Intensity ◽  
Frequency Correlation

The use of Raman spectroscopy in the determination of complex molecular structure is discussed. For 12 cedranes, five of the seven most intense bands observed between 900 and 500 cm−1 appear in a series of relatively narrow wavenumber ranges, and these are correctable with the cedrane skeleton. A band of variable intensity at ca. 320 cm−1, characterized by a ρ value of 0.2–0.4, may be included in the correlation pattern.

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.

Sign in / Sign up

Export Citation Format

Share Document