scholarly journals IR spectra of paracetamol

2021 ◽  
Vol 56 (4) ◽  
pp. 255-262
Author(s):  
U Habiba ◽  
A Alam ◽  
S Rahman ◽  
SUD Shamim ◽  
AA Piya

Paracetamol is a very popular medication used to treat pain and fever. IR spectra of paracetamol have been measured for powder crystals. Ab initio calculations of its equilibrium geometry and vibrational spectra were carried out for spectrum interpretation. Differences between the experimental IR spectra of crystalline samples have been analyzed. Variations of molecular structure from the isolated state to molecular crystal were estimated based on the difference between the optimized molecular parameters of free molecules and the experimental bond lengths and angles evaluated for the crystal forms of the title compounds. The role of hydrogen bonds in the structure of molecular crystals of paracetamol is investigated. Bangladesh J. Sci. Ind. Res.56(4), 255-262, 2021

2022 ◽  
Author(s):  
Leonardo Evaristo de Sousa ◽  
Piotr de Silva

Thermally activated delayed fluorescence (TADF) is a phenomenon that relies on the upconversion of triplet excitons to singlet excitons by means of reverse intersystem crossing (rISC). It has been shown both experimentally and theoretically that the TADF mechanism depends on the interplay between charge transfer and local excitations. However, the difference between the diabatic and adiabatic character of the involved excited states is rarely discussed in the literature. Here, we develop a diabatization procedure to implement a 4-state model Hamiltonian to a set of TADF molecules. We provide physical interpretation for the Hamiltonian elements and show their dependence on the electronic state of the equilibrium geometry. We also demonstrate how vibrations affect TADF efficiency by modifying the diabatic decomposition of the molecule. Finally, we provide a simple model that connects the diabatic Hamiltonian to the electronic properties relevant to TADF and show how such relationship translates into different optimization strategies for rISC, fluorescence and overall TADF performance.


Author(s):  
E.M. Waddell ◽  
J.N. Chapman ◽  
R.P. Ferrier

Dekkers and de Lang (1977) have discussed a practical method of realising differential phase contrast in a STEM. The method involves taking the difference signal from two semi-circular detectors placed symmetrically about the optic axis and subtending the same angle (2α) at the specimen as that of the cone of illumination. Such a system, or an obvious generalisation of it, namely a quadrant detector, has the characteristic of responding to the gradient of the phase of the specimen transmittance. In this paper we shall compare the performance of this type of system with that of a first moment detector (Waddell et al.1977).For a first moment detector the response function R(k) is of the form R(k) = ck where c is a constant, k is a position vector in the detector plane and the vector nature of R(k)indicates that two signals are produced. This type of system would produce an image signal given bywhere the specimen transmittance is given by a (r) exp (iϕ (r), r is a position vector in object space, ro the position of the probe, ⊛ represents a convolution integral and it has been assumed that we have a coherent probe, with a complex disturbance of the form b(r-ro) exp (iζ (r-ro)). Thus the image signal for a pure phase object imaged in a STEM using a first moment detector is b2 ⊛ ▽ø. Note that this puts no restrictions on the magnitude of the variation of the phase function, but does assume an infinite detector.


1988 ◽  
Vol 27 (04) ◽  
pp. 151-153
Author(s):  
P. Thouvenot ◽  
F. Brunotte ◽  
J. Robert ◽  
L. J. Anghileri

In vitro uptake of 67Ga-citrate and 59Fe-citrate by DS sarcoma cells in the presence of tumor-bearing animal blood plasma showed a dramatic inhibition of both 67Ga and 59Fe uptakes: about ii/io of 67Ga and 1/5o of the 59Fe are taken up by the cells. Subcellular fractionation appears to indicate no specific binding to cell structures, and the difference of binding seems to be related to the transferrin chelation and transmembrane transport differences


Author(s):  
M. S. Sudakova ◽  
M. L. Vladov ◽  
M. R. Sadurtdinov

Within the ground penetrating radar bandwidth the medium is considered to be an ideal dielectric, which is not always true. Electromagnetic waves reflection coefficient conductivity dependence showed a significant role of the difference in conductivity in reflection strength. It was confirmed by physical modeling. Conductivity of geological media should be taken into account when solving direct and inverse problems, survey design planning, etc. Ground penetrating radar can be used to solve the problem of mapping of halocline or determine water contamination.


Author(s):  
Brian Willems

A human-centred approach to the environment is leading to ecological collapse. One of the ways that speculative realism challenges anthropomorphism is by taking non-human things to be as valid objects of investivation as humans, allowing a more responsible and truthful view of the world to take place. Brian Willems uses a range of science fiction literature that questions anthropomorphism both to develop and challenge this philosophical position. He looks at how nonsense and sense exist together in science fiction, the way in which language is not a guarantee of personhood, the role of vision in relation to identity formation, the difference between metamorphosis and modulation, representations of non-human deaths and the function of plasticity within the Anthropocene. Willems considers the works of Cormac McCarthy, Paolo Bacigalupi, Neil Gaiman, China Miéville, Doris Lessing and Kim Stanley Robinson are considered alongside some of the main figures of speculative materialism including Graham Harman, Quentin Meillassoux and Jane Bennett.


2011 ◽  
Vol 35 (1) ◽  
pp. 15-27
Author(s):  
Zoran Ivić ◽  
Željko Pržulj

Adiabatic large polarons in anisotropic molecular crystals We study the large polaron whose motion is confined to a single chain in a system composed of the collection of parallel molecular chains embedded in threedimensional lattice. It is found that the interchain coupling has a significant impact on the large polaron characteristics. In particular, its radius is quite larger while its effective mass is considerably lighter than that estimated within the one-dimensional models. We believe that our findings should be taken into account for the proper understanding of the possible role of large polarons in the charge and energy transfer in quasi-one-dimensional substances.


2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>


Author(s):  
S.A. Kirillina ◽  
A.L. Safronova ◽  
V.V. Orlov

Аннотация В статье изучены общие и специфические черты идейных воззрений, пропагандистской риторики и политических действий представителей халифатистского движения на Ближнем Востоке и в Южной Азии. В ретроспективном ключе прослеживается эволюция представлений о сущности и необходимости возрождения института халифата в трудах исламских идеологов, реформаторов и политиков Джамал ад-Дина ал-Афгани, Абд ар-Рахмана ал-Кавакиби, Мухаммада Рашида Риды, Абул Калама Азада. Внимание авторов сосредоточено на общественно-политических дискуссиях 2030-х годов XX столетия, а также на повестке дня халифатистских конгрессов и конференций этого периода. На них вырабатывались первые представления современников о пост-османском формате мусульманского единства и идейно-политической роли будущего халифата. Авторы демонстрируют различие между моделями реакции мусульман Ближнего Востока и Южной Азии на упразднение османского халифата республиканским руководством Турции. Установлена многоаспектная взаимосвязь между халифатистскими ценностями, проосманскими настроениями и формами самоотождествления, которые сложились в арабских и южноазиатских обществах. Отдельно намечено соотношение между подъемом халифатистских настроений и радикализацией антиколониальных действий мусульман Индостана.Abstract The article deals with analysis of common and specific features of ideas, propaganda, rhetoric and political actions taken by representatives of the movement for defense of the Caliphate in the Middle East and South Asia. The retrospection showing the transformation of conception of the Caliphate and the necessity of its revival in the works of eminent ideologists and politicians of the Muslim world Jamal al-Din al-Afghani, Abd al-Rahman al-Kawakibi, Muhammad Rashid Rida and Abul Kalam Azad, is also given in the article. The authors also focus on the social and political discussions of the 1920s 1930s, as well as on the agenda of Caliphatist congresses and conferences of this period. They helped to elaborate the early representations of post-Ottoman pattern of the Muslim unity and the ideological and political role of the future Caliphate. The authors demonstrate the difference between the forms of reaction of Muslims in the Middle East and South Asia to the repudiation of the Caliphate by the Republican leaders of Turkey. The article establishes a multi-aspect interaction between the Caliphatist values and forms of self-identification, emerged in Arab and South Asian societies. The correlation between the rise of Caliphatist attitudes and radicalization of anti-colonial actions of South Asian Muslims is also outlined.


2004 ◽  
Vol 35 (2) ◽  
pp. 119-137 ◽  
Author(s):  
S.D. Gurney ◽  
D.S.L. Lawrence

Seasonal variations in the stable isotopic composition of snow and meltwater were investigated in a sub-arctic, mountainous, but non-glacial, catchment at Okstindan in northern Norway based on analyses of δ18O and δD. Samples were collected during four field periods (August 1998; April 1999; June 1999 and August 1999) at three sites lying on an altitudinal transect (740–970 m a.s.l.). Snowpack data display an increase in the mean values of δ18O (increasing from a mean value of −13.51 to −11.49‰ between April and August), as well as a decrease in variability through the melt period. Comparison with a regional meteoric water line indicates that the slope of the δ18O–δD line for the snowpacks decreases over the same period, dropping from 7.49 to approximately 6.2.This change points to the role of evaporation in snowpack ablation and is confirmed by the vertical profile of deuterium excess. Snowpack seepage data, although limited, also suggest reduced values of δD, as might be associated with local evaporation during meltwater generation. In general, meltwaters were depleted in δ18O relative to the source snowpack at the peak of the melt (June), but later in the year (August) the difference between the two was not statistically significant. The diurnal pattern of isotopic composition indicates that the most depleted meltwaters coincide with the peak in temperature and, hence, meltwater production.


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