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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

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

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

ISSN

1386-1425

e-ISSN

—

Svazek periodika

95

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

582-588

Kód UT WoS článku

000306304800078

EID výsledku v databázi Scopus

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