Experimental (FT-IR and Raman) and theoretical (DFT) studies on the vibrational dynamics in cytisine

2004 ◽  
Vol 36 (1) ◽  
pp. 105-115 ◽  
Author(s):  
Elżbieta Górnicka ◽  
Joanna E. Rode ◽  
Ewa D. Raczyńska ◽  
Beata Dasiewicz ◽  
Jan Cz. Dobrowolski
2014 ◽  
Vol 163 ◽  
pp. 7-15 ◽  
Author(s):  
Cemal Parlak ◽  
Chandraju Sadolalu Chidan Kumar ◽  
Hoong Kun Fun ◽  
Gürkan Keşan ◽  
Lydia Rhyman ◽  
...  
Keyword(s):  
Ft Ir ◽  

2018 ◽  
Author(s):  
Lincy Tom ◽  
Victoria A. Smolenski ◽  
Jerry P. Jasinski ◽  
M.R. Prathapachandra Kurup

The reaction of p-hydroxybenzaldehyde with an equimolar amount of isonicotinic hydrazide afforded two polymorphic and hydrate forms of p-hydroxybenzaldehyde isonicotinichydrazone (HBIH) by varying the experimental reaction conditions. The compounds are fully characterized by means of single crystal and powder diffraction methods, vibrational spectroscopy (FT-IR and Raman), thermal and elemental analysis. The compound crystallizes in three different forms in two different space groups, P21/c (form PA and PB) and Pbca (PC). The Hirshfeld surface analysis shows the differences in the relative contributions of intermolecular interactions to the total Hirshfeld surface area for the HBIH molecules. The calculated pairwise interaction energies (104-116 kJ/mol) can be related to the stability of the crystals. Energy framework analysis identifies the interaction hierarchy and their topology. The geometry and conformation of the three forms are essentially similar which differ only by packing arrangement.


2018 ◽  
Author(s):  
Lincy Tom ◽  
Victoria A. Smolenski ◽  
Jerry P. Jasinski ◽  
M.R. Prathapachandra Kurup

The reaction of p-hydroxybenzaldehyde with an equimolar amount of isonicotinic hydrazide afforded two polymorphic and hydrate forms of p-hydroxybenzaldehyde isonicotinichydrazone (HBIH) by varying the experimental reaction conditions. The compounds are fully characterized by means of single crystal and powder diffraction methods, vibrational spectroscopy (FT-IR and Raman), thermal and elemental analysis. The compound crystallizes in three different forms in two different space groups, P21/c (form PA and PB) and Pbca (PC). The Hirshfeld surface analysis shows the differences in the relative contributions of intermolecular interactions to the total Hirshfeld surface area for the HBIH molecules. The calculated pairwise interaction energies (104-116 kJ/mol) can be related to the stability of the crystals. Energy framework analysis identifies the interaction hierarchy and their topology. The geometry and conformation of the three forms are essentially similar which differ only by packing arrangement.


RSC Advances ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 6221-6233
Author(s):  
G. Eliad Benitez-Medina ◽  
Raúl Flores ◽  
Luis Vargas ◽  
Fernando Cuenú ◽  
Pankaj Sharma ◽  
...  

Ruthenium–silica hybrid materials were synthesized. The process was tracked by FT-IR, DRS-UV-Vis, DFT and deconvolution analyses, finding experimental–theoretical correlation.


2020 ◽  
Vol 41 (Supplement_2) ◽  
Author(s):  
I Mamarelis ◽  
V Mamareli ◽  
M Kyriakidou ◽  
O Tanis ◽  
C Mamareli ◽  
...  

Abstract Background The atherosclerotic ascending aorta could represent a potential source of emboli or could be an indicator of atherosclerosis in general with high mortality. The mechanism of aneurysm formation and atherosclerosis of the ascending aorta at the molecular level has not yet been clarified. To approach the mechanism of ascending aortic lesions and mineralization at a molecular level, we used the non-destructive FT-IR, Raman spectroscopy, SEM and Hypermicroscope. Methods Six ascending aorta biopsies were obtained from patients who underwent aortic valve replacement (AVR) cardiac surgery. CytoViva (einst inc) hyperspectral microscope was used to obtain the images of ascending aorta. The samples were dissolved in hexane on a microscope glass plate. The FT-IR and Raman spectra were recorded with Nicolet 6700 thermoshintific and micro-Raman Reinshaw (785nm, 145 mwatt), respectively. The architecture of ascending aorta biopsies was obtained by using scanning electron microscope (SEM of Fei Co) without any coating. Results FT-IR and Raman spectra showed changes arising from the increasing of lipophilic environment and aggregate formation (Fig. 1). The band at 1744 cm–1 is attributed to aldehyde CHO mode due to oxidation of lipids. The shifts of the bands of the amide I and amide II bands to lower are associated with protein damage, in agreement with SEM data. The bands at about 1170–1000 cm–1 resulted from the C-O-C of advanced glycation products as result of connecting tissues fragmentations and polymerization. The spectroscopic data were analogous with the lesions observed with SEM and hypermicroscopic images. Conclusions The present innovate molecular structure analysis showed that upon ascending aorta aneurysm development an excess of lipophilic aggregate formation and protein lesions, changing the elasticity of the aorta's wall. The released Ca2+ interacted mostly with carbonate-terminal of cellular protein chains accelerated the ascending aorta calcifications. Figure 1. FT-IR and Raman spectra Funding Acknowledgement Type of funding source: None


2006 ◽  
Vol 38 (1) ◽  
pp. 1-10 ◽  
Author(s):  
Irena Kostova ◽  
Niculina Peica ◽  
Wolfgang Kiefer
Keyword(s):  

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