Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide

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.

Download Full-text

Synthesis, characterization, molecular structure determination by single crystal X-ray diffraction, and Hirshfeld surface analysis of 7-fluoro-6-morpholino-3-phenylquinolin-1-ium chloride salt and computational studies of its cation

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131701 ◽

2021 ◽

pp. 131701

Author(s):

Dhananjay Rao Thandra ◽

Ramachandraiah Allikayala

Keyword(s):

Molecular Structure ◽

Single Crystal ◽

Surface Analysis ◽

Structure Determination ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Chloride Salt ◽

Computational Studies ◽

X Ray Diffraction ◽

X Ray

Download Full-text

Synthesis, spectral studies, molecular structure determination by single crystal X-ray diffraction of (E)-1-(((3-fluoro-4-morpholinophenyl)imino)methyl)napthalen-2-ol and computational studies by Austin model-1(AM1), MM2 and DFT/B3LYP

SN Applied Sciences ◽

10.1007/s42452-020-03525-0 ◽

2020 ◽

Vol 2 (11) ◽

Author(s):

Dhananjay Rao Thandra ◽

Rajeshwar Rao Bojja ◽

Ramachandraiah Allikayala

Keyword(s):

Molecular Structure ◽

Single Crystal ◽

Structure Determination ◽

Spectral Studies ◽

Computational Studies ◽

X Ray Diffraction ◽

X Ray

Download Full-text

Molekül- und Kristallstruktur von 1.1-Dimethylsilylentitanocendichlorid, (CH3)2Si(C5H4)2TiCl2 / Molecular and Crystal Structure of l,r-Dimethylsilylene Titanocene Dichloride, (CH3)2Si(C5H4)2TiCl2

Zeitschrift für Naturforschung B ◽

10.1515/znb-1981-1002 ◽

1981 ◽

Vol 36 (10) ◽

pp. 1208-1210 ◽

Cited By ~ 12

Author(s):

Hartmut Köpf ◽

Joachim Pickardt

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Structure Determination ◽

Titanocene Dichloride ◽

Molecular And Crystal Structure ◽

Monoclinic Space Group ◽

Crystal Data ◽

Space Group ◽

X Ray ◽

Structural Dimensions

Abstract The molecular structure of the bridged [1]-titanocenophane 1,1'-dimethylsilylene titanocene dichloride, (CH3)2Si(C5H4)2TiCl2, has been investigated by an X-ray structure determination. Crystal data: monoclinic, space group C2/c, Z = 4, a = 1332.9(3), 6 = 988.7(3), c = 1068.9(3) pm, β = 113.43(2)°. The results are compared with the structural dimensions of similar compounds: 1,1'-methylene titanocene dichloride, CH2(C5H4)TiCl2, with the unbridged titanocene dichloride, (C5H5)2TiCl2 and the ethylene-bridged compound (CH2)2(C5H4)2TiCl2

Download Full-text