Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single-crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer.

Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.

DFT study on low molecular weight α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene and α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide bridged derivatives

The equilibrium geometries of α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene (DBDT) and α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide (DBDTO) were studied at the DFT level of theory with a standard 6-311G* basis set. The molecular structures of the DBDT series were more planar than the corresponding DBDTO series, as revealed by dihedral angles. The UV-visible absorption calculated at TD-DFT/6-311G* showed two absorption peaks for all the molecules except C=S and C=O bridged molecules. In DBDTOs, C=S and C=O bridged molecules showed three and four absorption peaks, respectively. The DBDTOs had lower band gaps and longer wavelengths compared to the corresponding DBDTs.

Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY

ZnO is a semiconductor material largely employed in the development of several electronic and optical devices due to its unique electronic, optical, piezo-, ferroelectric and structural properties. This study evaluates the properties of Ba-doped wurtzite-ZnO using quantum mechanical simulations based on the Density Functional Theory (DFT) allied to hybrid functional B3LYP. The Ba-doping caused increase in lattice parameters and slight distortions at the unit cell angle in a wurtzite structure. In addition, the doping process presented decrease in the band-gap (Eg) at low percentages suggesting band-gap engineering. For low doping amounts, the wavelength characteristic was observed in the visible range; whereas, for middle and high doping amounts, the wavelength belongs to the Ultraviolet range. The Ba atoms also influence the ferroelectric property, which is improved linearly with the doping amount, except for doping at 100% or wurtzite-BaO. The ferroelectric results indicate the ZnO:Ba is an strong option to replace perovskite materials in ferroelectric and flash-type memory devices.

Partie septentrionale de la Russie Européenne òu sont distinguées éxactement toutes les Provinces, d’aprés le détail de l’Atlas Russien. Par le Sr. Robert de Vaugondy fils. géog. ordin? du roi

Venäjän Euroopan puoleisen pohjoisosan kartta, jossa Suomen alue näkyy Venäjän luoteisena naapurina. - 1 kartta : vär. ; 47,8 x 58,5 cm, lehti 50,5 x 62,7 cm. - Mittakaava [N. 1: 3350000]. - Myös teoksessa: Atlas Universel, Par M. Robert Geographe ordinaire du Roy, et Par M. Robert De Vaugondy son fils Geographe ord. du Roy, et de S. M. Polonoise, Duc de Lorraine et de Bar, et Associe de L’Academie Royale des Sciences et belles Lettres de Nancy ... 1757. A Paris, Chez Les Auteurs ... Boudet Libraire Imprimeur du Roi

Skandinaviens fiskar. Förra delen, Text / målade af Wilh. von Wright ; med text af B. Fries, C. U. Ekström och C. Sundevall.

Von Wrightin taitelijaveljeksistä Wilhelm v. Wright (1810-1887) muutti Ruotsiin 18-vuotiaana avustaakseen vanhempaa veljeään Magnusta SKANDINAVIENS FÅGLAR -teoksen (ks. kohde 258) valmistamisessa. Wilhelm jäi pysyvästi Ruotsiin ja ryhtyi työskentelemään Kuninkaallisen tiedeakatemian piirtäjänä. Vuonna 1836 alkoi ilmestyä laaja kalakuvasto SKANDINAVIENS FISKAR, johon hän oli laatinut kuvat ja eläintieteilijät C. U. Ekström, B. F. Fries ja C. J. Sundevall kirjoittaneet tekstit. Tästä teoksesta tuli v. Wrightin kuvitustöistä merkittävin ja korkeatasoisin. Myöhemmin v. Wright toimi Bohuslänin kalastuksentarkastajan virassa, mutta halvaantui loppuelämäkseen yli kolmenkymmenen vuoden ajaksi.

Espécies de Uromyces em leguminosas do Cerrado com descrição de U. galactiae sp. nov.

Foram estudadas cinco espécies de Uromyces sobre Bauhinia spp. e uma espécie nova em Galactia peduncularis. Uromyces bauhiniae foi encontrada pela primeira vez sobre B. holophylla, onde somente Uromyces floralis havia sido descrita. Uromyces floralis foi estudada sobre B. curvula, hospedeiro inédito no Brasil para esta espécie. Uromyces foveolatus, comum em B. acuruana var. nitida, no cerrado do Mato Grosso e U. goyazensis sobre B. dumosa var. viscidula foram encontradas somente na fase telial em todas as exsicatas examinadas. Uromyces viegasii foi estudada em B. forficata. Uromyces galactiae sp. nov. é o primeiro fungo fitopatogênico associado ao gênero Galactia.

Suite f. Orgel, Violine u. Vcello op. 149

Soitinnus: urut, viulu, sello.

Kaivo notkelmassa : Oj, u luzì krinicenʼka

Soitinnus: lauluääni, piano.

Ein vielseitiges Handbuch über die russischen Lehnwörter in der estnischen Schriftsprache

Kirjallisuusarvostelu

Ü̈ber die Kompliziertheit der mordwinischen Negation

Kirjallisuusarvostelu