Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922306" target="_blank" >RIV/49777513:23640/14:43922306 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68407700:21220/14:00216339

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmmm.2014.02.067" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2014.02.067</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2014.02.067" target="_blank" >10.1016/j.jmmm.2014.02.067</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals

Popis výsledku v původním jazyce

A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] Pyrimidine-8-Carboxylic Acid Ethyl Ester (C15H12N4O2S2) is performed. The density of states at Fermi level equal to 5.50 (3.45) states/Ry cell, and the calculated bare electronic specific heat coefficient is found to be 0.95 (0.59) mJ/mole-K2 for the local density approximation (Engel-Vosko generalized gradient approximation). The electronic charge density space distribution contours in (1 0 0) and (1 1 0) planes were calculated. We find that there are two independent molecules (A and B) in the asymmetric unit exhibit intramolecular C-H...O, C-H...N interactions. This intramolecular interaction is different in molecules A and B, where A molecule show C-H...O interaction while B molecule exhibit C-H...N interaction. We should emphasis that there is pí-pí interaction be

Název v anglickém jazyce

Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals

Popis výsledku anglicky

A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] Pyrimidine-8-Carboxylic Acid Ethyl Ester (C15H12N4O2S2) is performed. The density of states at Fermi level equal to 5.50 (3.45) states/Ry cell, and the calculated bare electronic specific heat coefficient is found to be 0.95 (0.59) mJ/mole-K2 for the local density approximation (Engel-Vosko generalized gradient approximation). The electronic charge density space distribution contours in (1 0 0) and (1 1 0) planes were calculated. We find that there are two independent molecules (A and B) in the asymmetric unit exhibit intramolecular C-H...O, C-H...N interactions. This intramolecular interaction is different in molecules A and B, where A molecule show C-H...O interaction while B molecule exhibit C-H...N interaction. We should emphasis that there is pí-pí interaction be

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

361

Číslo periodika v rámci svazku

červen 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

206-211

Kód UT WoS článku

000334336000035

EID výsledku v databázi Scopus

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