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Relevant bibliographies by topics / Organic molecule, crystal structure

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Academic literature on the topic 'Organic molecule, crystal structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 17 February 2022

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Journal articles on the topic "Organic molecule, crystal structure"

1

Görbitz, Carl Henrik, and Hans-Petter Hersleth. "On the inclusion of solvent molecules in the crystal structures of organic compounds." Acta Crystallographica Section B Structural Science 56, no. 3 (June 1, 2000): 526–34. http://dx.doi.org/10.1107/s0108768100000501.

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The Cambridge Structural Database has been searched for all crystal structures including organic solvent molecules (solvates) and solvent water molecules (hydrates). Well above 300 different solvent molecules were identified and the frequencies with which they occur in crystal structures, as a function of the year of publication, were established. The crystal structures are classified as `organic' and `metalloorganic'; it is shown that the relative prevalences of various cocrystallized solvents are different in the two groups. Several frequently used organic solvents are also common ligands for metal ions. Special interest has been focused on the existence of heterosolvates, i.e. crystal structures which include more than one type of solvent molecule. Up to five different types of solvent molecules were found in a single crystal structure. It is suggested that the use of solvent mixtures during crystallizations may prove to be a more useful and versatile approach for obtaining crystals of high-molecular-weight organic compounds than has hitherto been recognized.

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Tothadi, Srinu, and Gautam R. Desiraju. "Unusual co-crystal of isonicotinamide: the structural landscape in crystal engineering." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 370, no. 1969 (June 28, 2012): 2900–2915. http://dx.doi.org/10.1098/rsta.2011.0309.

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The idea of a structural landscape is based on the fact that a large number of crystal structures can be associated with a particular organic molecule. Taken together, all these structures constitute the landscape. The landscape includes polymorphs, pseudopolymorphs and solvates. Under certain circumstances, it may also include multi-component crystals (or co-crystals) that contain the reference molecule as one of the components. Under still other circumstances, the landscape may include the crystal structures of molecules that are closely related to the reference molecule. The idea of a landscape is to facilitate the understanding of the process of crystallization. It includes all minima that can, in principle, be accessed by the molecule in question as it traverses the path from solution to the crystal. Isonicotinamide is a molecule that is known to form many co-crystals. We report here a 2:1 co-crystal of this amide with 3,5-dinitrobenzoic acid, wherein an unusual N−H⋯N hydrogen-bonded pattern is observed. This crystal structure offers some hints about the recognition processes between molecules that might be implicated during crystallization. Also included is a review of other recent results that illustrate the concept of the structural landscape.

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Xia, Deyu, Ning Li, Pengju Ren, and Xiaodong Wen. "Prediction Of Material Properties By Neural Network Fusing The Atomic Local Environment And Global Description: Applied To Organic Molecules And Crystals." E3S Web of Conferences 267 (2021): 02059. http://dx.doi.org/10.1051/e3sconf/202126702059.

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Machine learning has brought great convenience to material property prediction. However, most existing models can only predict properties of molecules or crystals with specific size, and usually only local atomic environment or molecular global descriptor representation be used as the characteristics of the model, resulting in poor model versatility and cannot be applied to multiple systems. We propose a method that combines the description of the local atomic environment and the overall structure of the molecule, a fusion model consisting of a graph convolutional neural network and a fully connected neural network is used to predict the properties of molecules or crystals, and successfully applied to QM9 organic molecules and semiconductor crystal materials. Our method is not limited to a specific size of a molecule or a crystal structure. According to the calculation principle of the properties of the material molecules, the influences of the local atomic environment and the overall structure of the molecules on the properties are respectively considered, an appropriate weighting ratio is selected to predict the properties. As a result, the prediction performance has been greatly improved. In fact, the proposed method is not limited to organic molecules and crystals and is also applicable to other structures, such as clusters.

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Price, Sarah L. "Predicting crystal structures of organic compounds." Chem. Soc. Rev. 43, no. 7 (2014): 2098–111. http://dx.doi.org/10.1039/c3cs60279f.

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Organic Crystal Structure Prediction methods generate the thermodynamically plausible crystal structures of a molecule. There are often many more such structures than experimentally observed polymorphs.

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Motherwell, W. D. Sam, Herman L. Ammon, Jack D. Dunitz, Alexander Dzyabchenko, Peter Erk, Angelo Gavezzotti, Detlef W. M. Hofmann, et al. "Crystal structure prediction of small organic molecules: a second blind test." Acta Crystallographica Section B Structural Science 58, no. 4 (July 30, 2002): 647–61. http://dx.doi.org/10.1107/s0108768102005669.

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The first collaborative workshop on crystal structure prediction (CSP1999) has been followed by a second workshop (CSP2001) held at the Cambridge Crystallographic Data Centre. The 17 participants were given only the chemical diagram for three organic molecules and were invited to test their prediction programs within a range of named common space groups. Several different computer programs were used, using the methodology wherein a molecular model is used to construct theoretical crystal structures in given space groups, and prediction is usually based on the minimum calculated lattice energy. A maximum of three predictions were allowed per molecule. The results showed two correct predictions for the first molecule, four for the second molecule and none for the third molecule (which had torsional flexibility). The correct structure was often present in the sorted low-energy lists from the participants but at a ranking position greater than three. The use of non-indexed powder diffraction data was investigated in a secondary test, after completion of the ab initio submissions. Although no one method can be said to be completely reliable, this workshop gives an objective measure of the success and failure of current methodologies.

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Wang, Hong, Richard J. Barton, Beverly E. Robertson, John A. Weil, and Keith C. Brown. "Crystal and molecular structure of 9-(2,4,6-trinitroanilino)-carbazole, C18H11N5O6." Canadian Journal of Chemistry 65, no. 6 (June 1, 1987): 1322–26. http://dx.doi.org/10.1139/v87-221.

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The crystal structure of 9-(2,4,6-trinitroanilino)-carbazole, C18H11N5O6, has been determined by X-ray diffraction. Crystals are monoclinic, space group P21/c, a = 14.686(11), b = 24.601(12), c = 10.047(5) Å, β = 107.76(5)° at 292 K, with Z = 8. The two nitrogen atoms in the central fragment have a staggered conformation with an N—N distance of 1.381(4) Å, which is considerably shorter than N—N distances in related N-picrylhydrazine molecules. The picryl moiety has a geometry similar to that of related N-picrylhydrazine molecules. The title compound contains an [Formula: see text] intramolecular bond to one of the ortho nitro groups on the picryl ring. The carbazole plane of one molecule and the picryl plane of a neighboring molecule overlap to form an infinite linear chain of the form … DhA:DhA … where D represents the carbazole donor, h the linear chain linkage within the molecule, and A represents the picryl acceptor of one molecule. The two interplanar distances between D of one molecule and A of an adjacent molecule are 3.28(13) and 3.34(13) Å, indicating a strong π-molecular interaction.

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Lai, Holden, Cassandra Zentner, Ren Wiscons, Matthias Zeller, and Jesse Rowsell. "Triphenylarenes: a New Family of Tunable Porous Organic Crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C547. http://dx.doi.org/10.1107/s2053273314094522.

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Porous organic molecular crystals are of particular interest to crystal engineers because of their potential applications in small molecule storage, separation and catalysis. Compared to network solids, molecular solids present advantages for processing related to their solubility and ease of derivatization. Our research group recently established the microporosity of a carboxylated triphenylbenzene crystal structure, which retains crystallinity even after solvent evaporation. The extrinsically porous structure of this compound is largely directed by two intermolecular interactions: aromatic stacking, and hydrogen bonding in the familiar R22(8) motif. We have synthesized new derivatives bearing various functional groups to probe their steric and electronic effects on the molecular packing and the surface polarity of the pores. The structures of two solvated quasi-polymorphs of the nitro-substituted derivative have been determined using single-crystal X-ray diffraction methods. These structures provide insight into the interplay between the two important synthons, while exhibiting different catenation modes of hexagonal hydrogen-bonded sheets. In both packings, the nitro functional group points towards the interior of solvent-filled channels, suggesting that the installation of other functional groups at the same position is a viable method for tailoring the interactions between guest molecules and the host framework.

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G, Nithya, Sudha R, and Charles C. Kanakam. "Polymorphic behavior of an organic compound." Asian Journal of Pharmaceutical and Clinical Research 10, no. 4 (April 1, 2017): 259. http://dx.doi.org/10.22159/ajpcr.2017.v10i4.16702.

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Objective: Polymorphic crystals were exhibited in many organic compounds. The frequency changes, relative intensities, band contours, and numberof bands were observed in the spectra of different polymorphism which may be due to molecule-molecule interactions in the crystal unit cells. Theshape of a molecule at its site in the unit cell is distorted by molecular interactions.Methods: The identification of a pure crystal form and to quantify a mixture of two forms infrared and Raman spectra of different crystalline formsof the same organic compound can be used. 2’-chloro-4-methoxy-3-nitro benzil (1) was synthesized and its two polymorphic forms were obtainedby recrystallization from the solvents acetone/chloroform and ethanol. The polymorphism present in the compound was confirmed by single crystalX-ray crystallography and differential scanning calorimetry.Results: The polymorph 1.1 crystallizes as triclinic P-1 space group in the solvent acetone – chloroform and the polymorph 1.2 crystallizes asmonoclinic P21/c space group in the solvent ethanol.Discussion: The intermolecular lattice energy and the interplay of molecular conformation in the crystallization and stability of polymorphs areidentified by X-ray crystal structures of conformational polymorphs.Keywords: Conformational polymorphism, Organic compounds, Single crystal growth, X-ray diffraction.

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Baburin, Igor A., and Vladislav A. Blatov. "Sizes of molecules in organic crystals: the Voronoi–Dirichlet approach." Acta Crystallographica Section B Structural Science 60, no. 4 (July 19, 2004): 447–52. http://dx.doi.org/10.1107/s0108768104012698.

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The sizes of more than 100 000 molecules in organic crystals have been assessed as the volumes of molecular Voronoi–Dirichlet polyhedra. The average molecular volumes for all crystals are shown to be nearly equal to the corresponding values in homomolecular (consisting of identical molecules) crystals. The validity of the Voronoi–Dirichlet approach in determining molecular sizes is substantiated and the reasons for the variations in the molecular volumes are discussed. It is shown that a molecule increases its volume if it is surrounded by a good deal of high-row (i.e. an element with more than ten protons) atoms or if there is disorder in the crystal structure.

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Prill, Dragica, Pavol Juhás, Simon J. L. Billinge, and Martin U. Schmidt. "Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function." Acta Crystallographica Section A Foundations and Advances 72, no. 1 (January 1, 2016): 62–72. http://dx.doi.org/10.1107/s2053273315022457.

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A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure inP1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.

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Dissertations / Theses on the topic "Organic molecule, crystal structure"

1

Chaka, Anne Marie. "Predicting the crystal structure of organic molecular materials." Case Western Reserve University School of Graduate Studies / OhioLINK, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1056642240.

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Asmadi, Aldi. "Crystal structure prediction : a molecular modellling study of the solid state behaviour of small organic compounds." Thesis, University of Bradford, 2010. http://hdl.handle.net/10454/4441.

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The knowledge of the packing behaviour of small organic compounds in crystal lattices is of great importance for industries dealing with solid state materials. The properties of materials depend on how the molecules arrange themselves in a crystalline environment. Crystal structure prediction provides a theoretical approach through the application of computational strategies to seek possible crystal packing arrangements (or polymorphs) a compound may adopt. Based on the chemical diagrams, this thesis investigates polymorphism of several small organic compounds. Plausible crystal packings of those compounds are generated, and their lattice energies are minimised using molecular mechanics and/or quantum mechanics methods. Most of the work presented here is conducted using two software packages commercially available in this field, Polymorph Predictor of Materials Studio 4.0 and GRACE 1.0. In general, the computational techniques implemented in GRACE are very good at reproducing the geometries of the crystal structures corresponding to the experimental observations of the compounds, in addition to describing their solid state energetics correctly. Complementing the CSP results obtained using GRACE with isostructurality offers a route by which new potential polymorphs of the targeted compounds might be crystallised using the existing experimental data. Based on all calculations in this thesis, four new potential polymorphs for four different compounds, which have not yet been determined experimentally, are predicted to exist and may be obtained under the right crystallisation conditions. One polymorph is expected to crystallise under pressure. The remaining three polymorphs might be obtained by using a seeding technique or the utilisation of suitable tailor made additives.

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Smith, Elaine D. L. "Combined molecular modelling and powder X-ray diffraction for crystal structure solution of organic materials." Thesis, Heriot-Watt University, 2004. http://hdl.handle.net/10399/249.

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Day, G. M., T. G. Cooper, A. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, et al. "Significant progress in predicting the crystal structures of small organic molecules ¿ a report on the fourth blind test." International Union of Crystallography, 2009. http://hdl.handle.net/10454/4748.

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We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures for four target systems: three single-component crystal structures and a 1:1 cocrystal. Participants were challenged to predict the crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee. Three predictions were allowed for each system. The results demonstrate a dramatic improvement in rates of success over previous blind tests; in total, there were 13 successful predictions and, for each of the four targets, at least two groups correctly predicted the observed crystal structure. The successes include one participating group who correctly predicted all four crystal structures as their first ranked choice, albeit at a considerable computational expense. The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.

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Chana, Harcharn S. "Crystal structure determination and prediction of simple organic molecules, using powder diffraction methods, and modern computational techniques." Thesis, University of Birmingham, 2006. http://etheses.bham.ac.uk//id/eprint/8849/.

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The research presented within this thesis highlights aspects of crystal structure determination from the combined use of powder X-ray, synchrotron and neutron diffraction and also computational crystal structure prediction from molecular structure only. The use of DE enabled the crystal structure of 2,4-dichloro-5-sulfamoylbenzoic acid and oxamic acid to be examined from conventional laboratory X-ray diffraction. In the case of 2,4-dichloro-5-sulfamoylbenzoic acid two comparable structures were identified each of which refined to similar extents. To correctly identify the correct crystal structure it was necessary to obtain and refine a powder neutron dataset. This presented before obscured information on the relative positions of hydrogen atoms and inevitably led to the successful elucidation of the crystal structure of 2,4-dichloro- 5-sulfamoylbenzoic acid. With reference to oxamic acid two conformations, namely 'cis' and 'trans' were identified from the refinement of laboratory X-ray diffraction. Infrared analysis and lattice energy calculations were also used to distinguish between the two conformations with some success. With respect to computational crystal structure prediction, presented here is a new computational strategy for crystal structure prediction from molecular structure only. The traditional lattice energy output from a polymorph prediction sequence is reranked in terms of hydrogen bonding and graph set merit points. My research here has to a certain extent managed to combine these attributes and enabled the successful prediction of 8 out of the initial 11 chosen test structures obtained from the Cambridge Structural Database (CSD).

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Cox, Jennifer Jane. "Structure of organic molecular thin films vapour deposited on III-V semiconductor surfaces." Thesis, Imperial College London, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.327025.

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McDonagh, James L. "Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity." Thesis, University of St Andrews, 2015. http://hdl.handle.net/10023/6534.

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This thesis covers a range of methodologies to provide an account of the current (2010-2014) state of the art and to develop new methods for solubility prediction. We focus on predictions of intrinsic aqueous solubility, as this is a measure commonly used in many important industries including the pharmaceutical and agrochemical industries. These industries require fast and accurate methods, two objectives which are rarely complementary. We apply machine learning in chapters 4 and 5 suggesting methodologies to meet these objectives. In chapter 4 we look to combine machine learning, cheminformatics and chemical theory. Whilst in chapter 5 we look to predict related properties to solubility and apply them to a previously derived empirical equation. We also look at ab initio (from first principles) methods of solubility prediction. This is shown in chapter 3. In this chapter we present a proof of concept work that shows intrinsic aqueous solubility predictions, of sufficient accuracy to be used in industry, are now possible from theoretical chemistry using a small but diverse dataset. Chapter 6 provides a summary of our most recent research. We have begun to investigate predictions of sublimation thermodynamics. We apply quantum chemical, lattice minimisation and machine learning techniques in this chapter. In summary, this body of work concludes that currently, QSPR/QSAR methods remain the current state of the art for solubility prediction, although it is becoming possible for purely theoretical methods to achieve useful predictions of solubility. Theoretical chemistry can offer little useful additional input to informatics models for solubility predictions. However, theoretical chemistry will be crucial for enriching our understanding of the solvation process, and can have a beneficial impact when applied to informatics predictions of properties related to solubility.

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Lucas, Kaitlyn D. "Magnesium Sulfonyldibenzoates: Synthesis, Structure, Phase Transformation and Microscopic Studies." Youngstown State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1391780070.

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Krug, Claudio Kristoffer [Verfasser], and J. Michael [Akademischer Betreuer] Gottfried. "Structure and Reactivity of Aromatic Molecules on Metal Single-Crystal Surfaces and at Metal/Organic Interfaces / Claudio Kristoffer Krug ; Betreuer: J. Michael Gottfried." Marburg : Philipps-Universität Marburg, 2020. http://d-nb.info/121868593X/34.

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SOUSA, JÚNIOR Joel Padilha de. "Estudo estrutural de complexos de cobre (II) como modelos de sítios metálicos de enzimas com atividade oxidativa." Universidade Federal de Goiás, 2009. http://repositorio.bc.ufg.br/tede/handle/tde/819.

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Made available in DSpace on 2014-07-29T15:07:11Z (GMT). No. of bitstreams: 1 Dissertacao_Jose_Sousa_Junior.pdf: 1029134 bytes, checksum: fbc7b3b1f9f5739dfceb85efc46fbb23 (MD5) Previous issue date: 2009-04-24
We present the structural study, by x-rays diffraction, of two forms on the crystalline and molecular structures of the metal-organic single-crystal compounds Dicloro[N- benzoyl-N´-(4-methylphenyl)-N´´-(2-pyridinyl)-guanidine)]copper(II). Such compound is known for the phenol oxidative catalictic bioactivity. The compound is a copper(II)-guanidine de- rivative complex. The main motivation of the present work is the polimorphism observed on such complex when the crystallization conditions are changed. The structures were sol- ved using the Direct Methods method and the structural parameters were refined with full matrix least-squares method. The copper(II) complex C19H22Cl2CuN4O crystallizes in the triclinic system in the P¯1 space group, with a single molecule in the assymetric unit and unit cell parameters: a = 8.616 (3) °A, b = 9.288 (3) °A, c = 13.623 (2) °A, α = 106.96 (2)o, β = 96.02 (3)o, γ = 100.60 (2)o, with volume 1010.3 (5) °A3 and calculated density of 1.528 Mgm−3. The same compound also crystallizes in the monoclinic system in the P21/n space group and unit cell parameters: a = 7.937 (2) °A, b = 18.727 (2) °A, c = 13.993 (2) °A, β = 102.03 (2)o, with volume 2034.2 (6) °A3 and calculated density 1.518 Mgm−3. The two isomeric molecules showed different conformations from one crystal packing to the other, due to the different intermolecular interactions. Given the different crystal packing and intermolecular interactions, we performed electronic structure calculations using the Density Functional Theory in order to derive the energetic differences, including calculations of dimers linked by hydrogen bonds, for evaluating the crystal packing influence on the complex stability in their crystal structures.
Apresentamos um estudo estrutural, por difra¸c ao de raios X, das estruturas cris- talinas e moleculares de um composto metalorg anico no estado monocristalino Dicloro [N- benzoil-N´-(4-metilfenil)-N´´-(2-piridinil)-guanidina)] Cobre(II). O qual apresenta atividade biol´ogica de cat´alise do processo de oxida¸c ao de fen´ois. O complexo ´e de cobre(II) com um derivado do grupo qu´ımico org anico guanidina. A motiva¸c ao ao exposto nesta disserta¸c ao foi a ocorr encia de duas formas polim´orficas do complexo supracitado variando-se as condi¸c oes de cristaliza¸c ao. As estruturas foram resolvidas utilizando o M´etodo Direto e para o re- finamento dos par ametros t´ermicos usou-se o m´etodo dos m´ınimos quadrados de matriz completa. O complexo de cobre(II) C19H22Cl2CuN4O foi cristalizado no sistema cristalino tricl´ınico, no grupo espacial P¯1, com uma mol´ecula independente por unidade assim´etrica e par ametros de cela: a = 8,616 (3) °A, b = 9,288 (3) °A, c = 13,623 (2) °A, α = 106,96 (2)o, β = 96,02 (3)o, γ = 100,60 (2)o com volume de 1010,3 (5) °A3 e a densidade calculada 1,528 Mgm−3. O mesmo composto cristalizou-se no sistema cristalino monocl´ınico, no grupo espacial P21/n, em que foi observada uma mol´ecula por unidade assim´etrica com par ametros cela unit´aria: a = 7,937 (2) °A, b = 18,727 (2) °A, c = 13,993 (2) °A, β = 102,03 (2)o, volume 2034,2 (6) °A3, densidade calculada 1,518 Mgm−3. Estruturalmente id enticas as mol´eculas apresentaram diferentes conforma¸c oes moleculares e seus dois empacotamento apresentaram intera¸c oes intermoleculares bastante distintas. Em fun¸c ao dos diferentes arranjos cristalinos e das diferentes intera¸c oes intermoleculares, foram feitos c´alculos de estrutura eletr onica com a Teoria do Funcional Densidade para inferir as diferen¸cas energ´eticas, incluindo d´ımeros que interagem por pontes de hidrog enio, com o objetivo de avaliar a influ encia do empacotamento cristalino na estabilidade do complexo nas estruturas cristalinas.

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Books on the topic "Organic molecule, crystal structure"

1

Fraxedas, Jordi. Molecular Organic Materials: From Molecules to Crystalline Solids. Cambridge: Cambridge University Press, 2006.

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Massa, Werner. Crystal Structure Determination. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004.

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Chasing the molecule. Stroud: Sutton, 2004.

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Leys, Maarten Reinier. Metal organic vapour phase epitaxy for the growth of III-V semiconductor structures =: Metaalorganische gasfase epitaxie voor de groel van III-V halfgeleiderstructuren. [S.l: s.n., 1990.

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Liquid crystals: Materials design and self-assembly. Heidelberg: Springer, 2012.

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Li, Jing, and Xiao-Ying Huang. Nanostructured crystals: An unprecedented class of hybrid semiconductors exhibiting structure-induced quantum confinement effect and systematically tunable properties. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533053.013.16.

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This article describes the structure-induced quantum confinement effect in nanostructured crystals, a unique class of hybrid semiconductors that incorporate organic and inorganic components into a single-crystal lattice via covalent (coordinative) bonds to form extended one-, two- and three-dimensional network structures. These structures are comprised of subnanometer-sized II-VI semiconductor segments (inorganic component) and amine molecules (organic component) arranged into perfectly ordered arrays. The article first provides an overview of II-VI and III-V semiconductors, II-VI colloidal quantum dots, inorganic-organic hybrid materials before discussing the design and synthesis of I-VI-based inorganic-organic hybrid nanostructures. It also considers the crystal structures, quantum confinement effect, bandgaps, and optical properties, thermal properties, thermal expansion behavior of nanostructured crystals.

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X-Ray Analysis and the Structure of Organic Molecules. 2nd ed. Wiley-VCH, 1996.

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Dunitz, Jack D. X-Ray Analysis and the Structure of Organic Molecules. Wiley & Sons, Limited, John, 2007.

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Kennard, Olga. Bibliography 1974-75 Organic and Organometallic Crystal Structures. Ingramcontent, 2013.

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Solymar, L., D. Walsh, and R. R. A. Syms. Semiconductors. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198829942.003.0008.

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Both intrinsic and extrinsic semiconductors are discussed in terms of their band structure. The acceptor and donor energy levels are introduced. Scattering is discussed, from which the conductivity of semiconductors is derived. Some mathematical relations between electron and hole densities are derived. The mobilities of III–V and II–VI compounds and their dependence on impurity concentrations are discussed. Band structures of real and idealized semiconductors are contrasted. Measurements of semiconductor properties are reviewed. Various possibilities for optical excitation of electrons are discussed. The technology of crystal growth and purification are reviewed, in particular, molecular beam epitaxy and metal-organic chemical vapour deposition.

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Book chapters on the topic "Organic molecule, crystal structure"

1

Perez, Serge. "A Priori Crystal Structure Modeling of Polymeric Materials." In Electron Crystallography of Organic Molecules, 33–53. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3278-7_4.

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Finn, Robert C., Eric Burkholder, and Jon A. Zubieta. "The Construction of One-, Two- and Three-Dimensional Organic-Inorganic Hybrid Materials from Molecular Building Blocks." In Crystal Design: Structure and Function, 241–74. Chichester, UK: John Wiley & Sons, Ltd, 2003. http://dx.doi.org/10.1002/0470868015.ch6.

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Harris, Kenneth D. M., and P. Andrew Williams. "Structure Determination of Organic Molecular Solids from Powder X-Ray Diffraction Data: Current Opportunities and State of the Art." In Advances in Organic Crystal Chemistry, 141–66. Tokyo: Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_8.

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Pantelides, Constantinos C., Claire S. Adjiman, and Andrei V. Kazantsev. "General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules." In Topics in Current Chemistry, 25–58. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/128_2013_497.

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Williams, D. E. "Theoretical Prediction of Crystal Structures of Rigid Organic Molecules." In Crystal Engineering: From Molecules and Crystals to Materials, 295–310. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_17.

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Li, F. H. "Crystal Structures from High-Resolution Electron Microscopy." In Electron Crystallography of Organic Molecules, 153–67. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3278-7_12.

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Lando, Jerome B. "Crystal Structures by Electron Diffraction: Diacetylene Monomers and Polymers in Langmuir-Blodgett Films and Single Crystals." In Electron Crystallography of Organic Molecules, 11–18. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3278-7_2.

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Dorset, Douglas L. "Electron Diffraction Structure Analysis of Organic Crystals." In Electron Crystallography of Organic Molecules, 1–10. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3278-7_1.

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Bellitto, C., M. Bonamico, V. Fares, P. Imperatori, and S. Patrizio. "Synthesis and Characterization of TTF Salts of Planar Platinum, Palladium Nickel and Copper (1,2 Dithiooxalato S,S′) Anions and the Crystal and Molecular Structure of BIS(Tetrathiafulvalenium)BIS(1,2 Dithiooxalato S,S′) Palladate(II)." In Organic and Inorganic Low-Dimensional Crystalline Materials, 337–40. New York, NY: Springer US, 1987. http://dx.doi.org/10.1007/978-1-4899-2091-1_30.

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Yoshioka, Naoki. "Crystal Engineering Approach Toward Molecule-Based Magnetic Materials." In Advances in Organic Crystal Chemistry, 669–88. Tokyo: Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_34.

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Conference papers on the topic "Organic molecule, crystal structure"

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Barrionuevo, Manoel V. F., Yuri Dezotti, Rafael Añez, Wdeson Pereira Barros, and Miguel A. San-Miguel. "Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202034.

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Abstract:

Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic carbon from the acid groups is also influenced by the partial magnetization of its oxygen atom, which coordinates to the metal center. Yet for the adsorption studies, we show that the adsorption of a monoatomic gas as Ar tends to present little to no polarization of the MOF’s organic structure, and there is a decrease of the adsorption energy as more Ar atoms are added to the pore. Also, for CO2 the adsorption energy tends to decrease from 1 to 2 molecules but increase as the pore is populated with 3 to 4 molecules, causing a significant polarization of the MOF’s structure. Finally, we investigated the adsorption of dimethylformamide (DMF), which caused an expressive polarization of the MOF’s structure, and showed a strong interaction with the MOF, with increasing strength from 1 to 4 molecules.

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Obata, Shigeaki, and Hitoshi Goto. "High-speed prediction of crystal structures for organic molecules." In THE IRAGO CONFERENCE 2014. AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4913557.

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Merino, Pedro, Sonia Anoro, Tomas Tejero, Mariano Laguna, Elena Cerrada, and Ana Moreno. "Crystal and molecular structures of N-benzyl-C-(2-pyridyl) nitrone and its ZnBr2 complex." In The 4th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2000. http://dx.doi.org/10.3390/ecsoc-4-01788.

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Hauang, Chien-Jung, Jhong Ciao Ke, Dei-Wei Chou, Wen-Ray Chen, and Teen-Hang Meen. "Analysis of different structure on small molecule organic solar cells." In 2010 International Symposium on Next-Generation Electronics (ISNE). IEEE, 2010. http://dx.doi.org/10.1109/isne.2010.5669153.

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Han, Tae-Hee, Mi-Ri Choi, Chan-Woo Jeon, Yun-Hi Kim, Soon-Ki Kwon, and Tae-Woo Lee. "High-Efficiency Solution-Processed Small-Molecule Organic Light-Emitting Diodes with Simple Structure." In Solid-State and Organic Lighting. Washington, D.C.: OSA, 2015. http://dx.doi.org/10.1364/soled.2015.dtu2d.5.

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Era, Paavai, Ro Mu Jauhar, A. Vinothini, and P. Murugakoothan. "Growth, optimized molecular geometry, natural bonding orbitals and electronic study of organic single crystal: Iminomethanediamine tosylate." In 7TH NATIONAL CONFERENCE ON HIERARCHICALLY STRUCTURED MATERIALS (NCHSM-2019). AIP Publishing, 2019. http://dx.doi.org/10.1063/1.5114606.

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Fondo, Matilde, Jesús Sanmartín, Ana García-Deibe, and Noelia Ocampo. "The crystal structure of a compartmental heptadentate ligand." In The 13th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2009. http://dx.doi.org/10.3390/ecsoc-13-00190.

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Diz-Gil, Raquel, Sara Bermúdez-Fernández, Paula Munín-Cruz, María Pereira, and José Vila. "Preparation and crystal structure of metallated 2,4,6-trimethylaniline imines." In The 24th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2020. http://dx.doi.org/10.3390/ecsoc-24-08322.

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Caballero, Irving, José-Luis Maldonado, and Álvaro Daniel Romero-Borja. "Effect of thermal annealing on the structure of the small molecule (electro-donor) DRCN5T: tunneling spectroscopies analysis." In Organic, Hybrid, and Perovskite Photovoltaics XIX, edited by Kwanghee Lee, Zakya H. Kafafi, and Paul A. Lane. SPIE, 2018. http://dx.doi.org/10.1117/12.2322722.

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Fujita, Masayuki, Takashi Asano, Susumu Noda, Hiroshi Ohata, Taishi Tsuji, Hitoshi Nakada, and Noriyuki Shimoji. "Introduction of photonic crystal structure into organic light-emitting diode." In Asia-Pacific Optical Communications, edited by Chung-En Zah, Yi Luo, and Shinji Tsuji. SPIE, 2005. http://dx.doi.org/10.1117/12.579597.

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Reports on the topic "Organic molecule, crystal structure"

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Ohtani, Hiroko. The molecular structure of organic overlayers on palladium single crystal surfaces: A LEED and HREELS study. Office of Scientific and Technical Information (OSTI), November 1988. http://dx.doi.org/10.2172/6301821.

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Beachely, O. T., Maloney Jr., Churchill John D., Lake Melvyn R., and Charles H. Indium Compounds Which Contain Two Different Organic Substituents. Crystal Structure of (In(CH2CMe3)(CH2SiMe3)Cl)2, An Interesting Case of Partial Ligand Disorder in the Solid State. Fort Belvoir, VA: Defense Technical Information Center, May 1991. http://dx.doi.org/10.21236/ada236730.

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