An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883586" target="_blank" >RIV/60076658:12520/12:43883586 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.saa.2012.04.055" target="_blank" >http://dx.doi.org/10.1016/j.saa.2012.04.055</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2012.04.055" target="_blank" >10.1016/j.saa.2012.04.055</a>
Alternative languages
Result language
angličtina
Original language name
An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
Original language description
An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density approximation (LDA), and the Engel-Vosko generalized gradient approximation (EV-GGA) exchange correlation potentials. It is established that there are two independent molecules (A and B) exhibiting different intra-molecular interactions: C-H center dot center dot center dot O (A) and C-H center dot center dot center dot N (B). These intra-molecular interactions favor stabilization of the crystal structure for molecules A and B. It should be emphasized that there exist remarkable pi-pi interactions between the pyrimidine rings of the two neighbors B molecules giving extra strengths and stabilizations to the superamolecular structure. These different intramolecular interactions C-H center dot center dot center dot O (A) and C-H center dot center dot center dot N (B) and the
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN
1386-1425
e-ISSN
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Volume of the periodical
95
Issue of the periodical within the volume
Neuveden
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
582-588
UT code for WoS article
000306304800078
EID of the result in the Scopus database
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