Synthesis, click reaction, molecular structure, spectroscopic and DFT computational studies on 3-(2,6-bis(trifluoromethyl)phenoxy)-6-(prop-2-yn-1-yloxy)phthalonitrile

2016 ◽  
Vol 1113 ◽  
pp. 88-98 ◽  
Author(s):  
Muhammad Hasan ◽  
Mona Shalaby
Keyword(s):  
Molecular Structure ◽  
Click Reaction ◽  
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.

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

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

Design, synthesis and metal sensing studies of ether-linked bis-triazole derivatives

2015 ◽  
Vol 39 (5) ◽  
pp. 3777-3784 ◽  
Author(s):  
Arasappan Hemamalini ◽  
Sathish Kumar Mudedla ◽  
Venkatesan Subramanian ◽  
Thangamuthu Mohan Das
Keyword(s):  
Click Reaction ◽  
Spectroscopic Techniques ◽  
Computational Studies ◽  
Design Synthesis ◽  
Triazole Derivatives ◽  
Metal Sensing

Ether-linked-bis-triazole derivatives have been synthesized by (CuAAC) “Click” reaction. Interaction of the compound with Hg2+has been demonstrated by various spectroscopic techniques which was further confirmed with computational studies.

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