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

Result code in 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>

Alternative codes found

RIV/49777513:23640/14:43922306

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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).

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

20201 - Electrical and electronic engineering

Project

<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

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

Name of the periodical

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

1873-4766

Volume of the periodical

2014

Issue of the periodical within the volume

361

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

6

Pages from-to

206-211

UT code for WoS article

000334336000035

EID of the result in the Scopus database

2-s2.0-84896474108