Experimental and computational studies on the average molecular structure of Chinese Huadian oil shale kerogen

2012 ◽  
Vol 1030 ◽  
pp. 10-18 ◽  
Author(s):  
Xin Ru ◽  
Zhiqiang Cheng ◽  
Lihua Song ◽  
Hongyan Wang ◽  
Junfeng Li
Keyword(s):  
Molecular Structure ◽  
Oil Shale ◽  
Computational Studies

Computational studies of the molecular structure and electronic spectroscopy of carotenoids

1993 ◽  
Vol 97 (37) ◽  
pp. 9351-9355 ◽  
Author(s):  
Robert E. Connors ◽  
Douglas S. Burns ◽  
Roya Farhoosh ◽  
Harry A. Frank
Keyword(s):  
Molecular Structure ◽  
Electronic Spectroscopy ◽  
Computational Studies

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.

Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone

2015 ◽  
Vol 26 (4) ◽  
pp. 1095-1113 ◽  
Author(s):  
Ayoub Kanaani ◽  
Davood Ajloo ◽  
Hasan Ghasemian ◽  
Hamzeh Kiyani ◽  
Mohamad Vakili ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Computational Studies ◽  
Spectroscopic Investigations

scholarly journals Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one

2016 ◽  
Vol 72 (12) ◽  
pp. 1852-1855
Author(s):  
Yavuz Köysal ◽  
Hakan Bülbül ◽  
İlhan Özer İlhan ◽  
Nazenin Akın ◽  
Necmi Dege
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
Ring System ◽  
Computational Studies ◽  
System A ◽  
Compound C ◽  
Phenyl Rings ◽  
Π Stacking Interaction

In the molecular structure of the title compound, C23H14N4O7, the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H...(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C—H...O hydrogen bonds into chains parallel to [001]. A π–π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure.

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