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%2F68407700%3A21220%2F14%3A00216339" target="_blank" >RIV/68407700:21220/14:00216339 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/49777513:23640/14:43922306

Výsledek na webu

<a href="https://doi.org/10.1016/j.jmmm.2014.02.067" target="_blank" >https://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- -CarboxylicAcidEthylEster(C15H12N4O2S2) is performed. The density of states at Fermi level equal to 5.50(3.45)states/Rycell, 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 (100) and (110) 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 molecules how C–H...O interaction while B molecule exhibit C–H...N interaction. We should emphasis that there is π–π interaction between the pyrimidine rings of the two neighbors B molecules gives extra strengths and stabilizations to the uperamolecular structure. The calculated distance between the two neighbors pyrimidine rings found to be3.345Å, in good agreement with the measure done(3.424(1)Å).

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- -CarboxylicAcidEthylEster(C15H12N4O2S2) is performed. The density of states at Fermi level equal to 5.50(3.45)states/Rycell, 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 (100) and (110) 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 molecules how C–H...O interaction while B molecule exhibit C–H...N interaction. We should emphasis that there is π–π interaction between the pyrimidine rings of the two neighbors B molecules gives extra strengths and stabilizations to the uperamolecular structure. The calculated distance between the two neighbors pyrimidine rings found to be3.345Å, in good agreement with the measure done(3.424(1)Å).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20201 - Electrical and electronic engineering

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

1873-4766

Svazek periodika

2014

Číslo periodika v rámci svazku

361

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

206-211

Kód UT WoS článku

000334336000035

EID výsledku v databázi Scopus

2-s2.0-84896474108